WorldWideScience

Sample records for model solution chemistry

  1. Solution chemistry

    Energy Technology Data Exchange (ETDEWEB)

    None

    1973-07-01

    Research progress is reported on studies in heavy element chemistry. Topics considered are: synergistic complexes of plutonyl ion; water uptake in synergistic systems; formation constants of some uranyl BETA -diketone complexes; thermodynamic acid dissociation constants of BETA -diketones; thermodynamic formation constants of uranyl BETA -diketonates; thiocyanate complexes of some trivalent lanthanides and actinides; stability constants of actinide complexes using dinonyl naphthalenesulfonic acid extraction; TBP extraction of actinides; stability constants of complexes of Pu(III) with 5- sulfosalicycllc acid; and solvent extraction behavior of Pu( VII). (DHM)

  2. Aqueous Solution Chemistry of Plutonium

    Energy Technology Data Exchange (ETDEWEB)

    Clark, David L. [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2014-01-28

    Things I have learned working with plutonium: Chemistry of plutonium is complex; Redox equilibria make Pu solution chemistry particularly challenging in the absence of complexing ligands; Understanding this behavior is key to successful Pu chemistry experiments; There is no suitable chemical analog for plutonium.

  3. Solution chemistry of Mo(III) and Mo(IV): Thermodynamic foundation for modeling localized corrosion

    International Nuclear Information System (INIS)

    Wang Peiming; Wilson, Leslie L.; Wesolowski, David J.; Rosenqvist, Joergen; Anderko, Andrzej

    2010-01-01

    To investigate the behavior of molybdenum dissolution products in systems that approximate localized corrosion environments, solubility of Mo(III) in equilibrium with solid MoO 2 has been determined at 80 deg. C as a function of solution acidity, chloride concentration and partial pressure of hydrogen. The measurements indicate a strong increase in solubility with acidity and chloride concentration and a weak effect of hydrogen partial pressure. The obtained results have been combined with literature data for systems containing Mo(III), Mo(IV), and Mo(VI) in solutions to develop a comprehensive thermodynamic model of aqueous molybdenum chemistry. The model is based on a previously developed framework for simulating the properties of electrolyte systems ranging from infinite dilution to solid saturation or fused salt limit. To reproduce the measurements, the model assumes the presence of a chloride complex of Mo(III) (i.e., MoCl 2+ ) and hydrolyzed species (MoOH 2+ , Mo(OH) 2 + , and Mo(OH) 3 0 ) in addition to the Mo 3+ ion. The model generally reproduces the experimental data within experimental scattering and provides a tool for predicting the phase behavior and speciation in complex, concentrated aqueous solutions. Thus, it provides a foundation for simulating the behavior of molybdenum species in localized corrosion environments.

  4. Equilibrium and kinetic models for colloid release under transient solution chemistry conditions.

    Science.gov (United States)

    Bradford, Scott A; Torkzaban, Saeed; Leij, Feike; Simunek, Jiri

    2015-10-01

    We present continuum models to describe colloid release in the subsurface during transient physicochemical conditions. Our modeling approach relates the amount of colloid release to changes in the fraction of the solid surface area that contributes to retention. Equilibrium, kinetic, equilibrium and kinetic, and two-site kinetic models were developed to describe various rates of colloid release. These models were subsequently applied to experimental colloid release datasets to investigate the influence of variations in ionic strength (IS), pH, cation exchange, colloid size, and water velocity on release. Various combinations of equilibrium and/or kinetic release models were needed to describe the experimental data depending on the transient conditions and colloid type. Release of Escherichia coli D21g was promoted by a decrease in solution IS and an increase in pH, similar to expected trends for a reduction in the secondary minimum and nanoscale chemical heterogeneity. The retention and release of 20nm carboxyl modified latex nanoparticles (NPs) were demonstrated to be more sensitive to the presence of Ca(2+) than D21g. Specifically, retention of NPs was greater than D21g in the presence of 2mM CaCl2 solution, and release of NPs only occurred after exchange of Ca(2+) by Na(+) and then a reduction in the solution IS. These findings highlight the limitations of conventional interaction energy calculations to describe colloid retention and release, and point to the need to consider other interactions (e.g., Born, steric, and/or hydration forces) and/or nanoscale heterogeneity. Temporal changes in the water velocity did not have a large influence on the release of D21g for the examined conditions. This insensitivity was likely due to factors that reduce the applied hydrodynamic torque and/or increase the resisting adhesive torque; e.g., macroscopic roughness and grain-grain contacts. Our analysis and models improve our understanding and ability to describe the amounts

  5. Modeling the acid-base chemistry of organic solutes in Adirondack, New York, lakes

    Science.gov (United States)

    Driscoll, Charles T.; Lehtinen, Michael D.; Sullivan, Timothy J.

    1994-02-01

    Data from the large and diverse Adirondack Lake Survey were used to calibrate four simple organic acid analog models in an effort to quantify the influence of naturally occurring organic acids on lake water pH and acid-neutralizing capacity (ANC). The organic acid analog models were calibrated to observations of pH, dissolved organic carbon (DOC), and organic anion (An-) concentrations from a reduced data set representing 1128 individual lake samples, expressed as 41 observations of mean pH, in intervals of 0.1 pH units from pH 3.9 to 7.0. Of the four organic analog approaches examined, including the Oliver et al. (1983) model, as well as monoprotic, diprotic, and triprotic representations, the triprotic analog model yielded the best fit (r2 = 0.92) to the observed data. Moreover, the triprotic model was qualitatively consistent with observed patterns of change in organic solute charge density as a function of pH. A low calibrated value for the first H+ dissociation constant (pKal = 2.62) and the observation that organic anion concentrations were significant even at very low pH (acidic functional groups. Inclusion of organic acidity in model calculations resulted in good agreement between measured and predicted values of lake water pH and ANC. Assessments to project the response of surface waters to future changes in atmospheric deposition, through the use of acidification models, will need to include representations of organic acids in model structure to make accurate predictions of pH and ANC.

  6. Molybdenum: the element and aqueous solution chemistry

    International Nuclear Information System (INIS)

    Sykes, A.G.

    1987-01-01

    This chapter on the chemistry of the coordination compounds of molybdenum concentrates on the element itself, its recovery from ores and its use in the manufacture of steels. Most of the chapter is devoted to the aqueous solution chemistry of molybdenum in oxidation states II, III and IV. (UK)

  7. Equilibrium and kinetic models for colloid release under transient solution chemistry conditions

    Science.gov (United States)

    We present continuum models to describe colloid release in the subsurface during transient physicochemical conditions. Our modeling approach relates the amount of colloid release to changes in the fraction of the solid surface area that contributes to retention. Equilibrium, kinetic, equilibrium and...

  8. Dense interstellar cloud chemistry: Basic issues and possible dynamical solution

    International Nuclear Information System (INIS)

    Prasad, S.S.; Heere, K.R.; Tarafdar, S.P.

    1989-01-01

    Standing at crossroad of enthusiasm and frustration, dense intertellar cloud chemistry has a squarely posed fundamental problem: Why do the grains appear to play at best a minor role in the chemistry? Grain surface chemistry creates considerable difficulties when the authors treat dense clouds as static objects and ignore the implications of the processes by which the clouds became dense in the first place. A new generation of models which treat chemical and dynamical evolutions concurrently are therefore presented as possible solution to the current frustrations. The proposed modeling philosophy and agenda could make the next decade quite exciting for interstellar chemistry

  9. Modelling the response of soil and soil solution chemistry upon roofing a forest in an area with high nitrogen deposition

    Directory of Open Access Journals (Sweden)

    C. van der Salm

    1998-01-01

    Full Text Available In the Speuld forest, the Netherlands, the dynamic soil acidification model NuCSAM has been applied to a manipulation experiment in which part of the forest was roofed to control nitrogen (N and sulphur (S deposition. The roofed area was divided into two subplots watered artificially; one received ambient N and S deposition and one with pristine N and S deposition. Concentration measurements on each plots showed a high (time-dependent spatial variability. Statistical analyses of the concentrations on both subplots showed small but significant effects of the reduction in deposition on nitrate (NO3 sulphate (SO4 and aluminum (Al concentrations. The statistical significance of the effects was minimised by the large spatial variability within the plots. Despite these shortcomings, simulated concentrations were generally within the 95% confidence interval of the measurements although the effect of a reduction in N deposition on soil solution chemistry was underestimated due to a marked decline in N-uptake by the vegetation.

  10. Model for diffusion and porewater chemistry in compacted bentonite. Theoretical basis and the solution methodology for the transport model

    International Nuclear Information System (INIS)

    Lehikoinen, J.

    1997-01-01

    This report describes the progress of the computer model for ionic transport in bentonite. The research is part of the project Microstructural and chemical parameters of bentonite as determinants of waste isolation efficiency within the Nuclear fission safety program organized by The Commission of the European Communities. The study was started by collecting a comprehensive body of available data on space-charge transport modelling and creating a conceptualization of the problem at hand. The numerical discretization of the governing equations by finite differences was also initiated. This report introduces the theoretical basis for the model, somewhat more elaborated than presented in Progress Report 1/1996, and rectifies a few mistakes appearing in that report. It also gives a brief introduction to the solution methodology of the disc retized governing equations. (orig.) (12 refs.)

  11. Solution chemistry of lanthanide complexes

    International Nuclear Information System (INIS)

    Brittain, H.G.

    1979-01-01

    Intermolecular energy transfer from Tb 3+ to Eu 3+ , luminescence intensity measurements, potentiometric titrations, differential absorption spectroscopy, and spectroscopic titrations were all used to study the binding of lanthanide ions by serine and threonine. At low pH (3.0 to 6.0) the complexes are mononuclear and ligand is only weakly bound. In the pH interval of 6.0 to 8.5 stronger interaction takes place between the ligand and the metal (with possible coordination of the undissociated hydroxyl group), and self-association of complexes becomes important. Above pH 8.5, base hydrolysis of the complexes leads to highly associated species in solution and shortly above this pH an insoluble precipitate is formed. It was found that energy could be transferred from Tb 3+ to Eu 3+ more efficiently among complexes prepared from racemic ligands than in complexes made from resolved ligand, but this stereoselectivity was only observed at pH values greater than 6.5 and in solutions having a 1:10 ratio of metal-to-ligand. No stereoselectivity was found in solutions having 1:5 ratios, and this observation was explained by the existence of 1:2 metal-ligand complexes existing in solutions having the higher ratio of metal-to-ligand (only 1:1 complexes are then found at lower ratios of metal-to-ligand). (author)

  12. Radiation chemistry of amino acids and peptides in aqueous solutions

    International Nuclear Information System (INIS)

    Simic, M.G.

    1978-01-01

    Radiation chemistry relevant to radiation preservation of high protein foods is reviewed. Some conclusions concerning the chemistry of irradiated amino acids, peptides, and proteins have been derived from product analysis of γ-irradiated solutions while the main mechanistic considerations result from the chemistry and kinetics of free radical intermediates observed by pulse radiolysis. The precursors of chemistry in not too concentrated solutions ( - , OH, and H. Their reactivity with molecules and their preference for characteristic groups within the molecule are discussed. The reviewed reactions of the model systems are accountable for a variety of radiolytic products found in irradiated foods. From detailed understanding of radiation chemistry in aqueous and frozen systems formation of many classes of compounds can be predicted or entirely eliminated in order to corroborate and extend the conclusions reached from the animal feeding experiments concerning the formation of toxic, mutagenic, and carcinogenic compounds and/or reduction of the nutritional value of foods

  13. Solution chemistry techniques in SYNROC preparation

    International Nuclear Information System (INIS)

    Dosch, R.G.; Lynch, A.W.

    1981-07-01

    Investigations of titanate-based ceramic forms for radioactive waste immobilization are underway at Sandia National Laboratories (SNLA) and at Lawrence Livermore National Laboratory (LLNL). Although the waste forms differ as to overall product composition, the waste-containing phases in both ceramic products have similar crystalline structure types. These include metallic phases along with oxides with structure types of the mineral analogues perovskite, zirconolite, and hollandite. Significant differences also exist in the area of processing. More conventional ceramic processing methods are used at LLNL to produce SYNROC while solution chemistry techniques involving metal alkoxide chemistry and ion exchange have been developed at SNLA to prepare calcium titanate-based waste ceramics. The SNLA techniques were recently modified and applied to producing SYNROC (compositions C and D) as part of an interlaboratory information exchange between SNLA and LLNL. This report describes the methods used in preparing SYNROC including the solution interaction, and hot-pressing methods used to obtain fully dense SYNROC monoliths

  14. Organoactinide chemistry: synthesis, structure, and solution dynamics

    International Nuclear Information System (INIS)

    Brennan, J.G.

    1985-12-01

    This thesis considers three aspects of organoactinide chemistry. In chapter one, a bidentate phosphine ligand was used to kinetically stabilize complexes of the type Cp 2 MX 2 . Ligand redistribution processes are present throughout the synthetic work, as has often been observed in uranium cyclopentadienyl chemistry. The effects of covalent M-L bonding on the solution and solid state properties of U(III) coordination complexes are considered. In particular, the nature of the more subtle interaction between the metal and the neutral ligand are examined. Using relative basicity data obtained in solution, and solid state structural data (and supplemented by gas phase photoelectron measurements), it is demonstrated that the more electron rich U(III) centers engage in significant U → L π-donation. Trivalent uranium is shown to be capable of acting either as a one- or two-electron reducing agent toward a wide variety of unsaturated organic and inorganic molecules, generating molecular classes unobtainable via traditional synthetic approaches, as well as offering an alternative synthetic approach to molecules accessible via metathesis reactions. Ligand redistribution processes are again observed, but given the information concerning ligand lability, this reactivity pattern is applied to the synthesis of pure materials inaccessible from redox chemistry. 214 refs., 33 figs., 10 tabs

  15. Modelling the chemistry of iodine

    International Nuclear Information System (INIS)

    Paquette, J.

    1989-01-01

    We have assembled a kinetic model, based on elementary chemical reactions, that describes the chemical behaviour of iodine in aqueous solution as a function of time and various parameters such as pH, concentration and radiation field. The model is conceptually divided into six section: aqueous iodine chemistry, aqueous organic iodide chemistry, water radiolysis, radiolysis of iodine solutions, radiolysis of organic iodide solutions and mass transfer. The model indicates that, in the absence of a radiation field, the rate of production of volatile iodine species is controlled by the rate of oxidation of the iodide ion. The volatile iodine species are dominated by organic iodides if organic impurities are present. The single most important parameter controlling iodine volatility is the pH of the solution; high pH values tend to minimize iodine volatility. In the presence of a radiation field, the volatility of iodine is controlled by the radiation-induced oxidation of the iodide ion. Again, iodine volatility is dominated by organic iodides if organic impurities are present. High pH values minimize iodine volatility. A sensitivity analysis has been performed on some sections of the model to identify reactions to which the volatility of iodine is most sensitive. In the absence of a radiation field, the volatility is most sensitive, first, to the rate of oxidation of the iodide ion, and, second, to the rate of mass transfer of volatile species between the aqueous and the gaseous phases. This approach should be useful in identifying reactions for which accurate rate constants are required and in decreasing the complexity of the model. 37 refs

  16. Stepwise adsorption of phenanthrene at the fly ash-water interface as affected by solution chemistry: experimental and modeling studies.

    Science.gov (United States)

    An, Chunjiang; Huang, Guohe

    2012-11-20

    Fly ash (FA) is predominantly generated from coal-fired power plants. Contamination during disposal of FA can cause significant environmental problems. Knowledge about the interaction of FA and hydrophobic organic pollutants in the environment is very limited. This study investigated the adsorption of phenanthrene at the interface of FA and water. The performance of phenanthrene adsorption on FA and the effects of various aqueous chemistry conditions were evaluated. The adsorption isotherms exhibited an increasing trend in the adsorbed amounts of phenanthrene, while a stepwise pattern was apparent. A stepwise multisite Langmuir model was developed to simulate the stepwise adsorption process. The adsorption of phenanthrene onto FA was noted to be spontaneous at all temperatures. The thermodynamic results indicated that the adsorption was an exothermic process. The adsorption capacity gradually decreased as pH increased from 4 to 8; however, this trend became less significant when pH was changed from 8 to 10. The binding affinity of phenanthrene to FA increased after the addition of humic acid (HA). The pH variation was also responsible for the changes of phenanthrene adsorption on FA in the presence of HA. High ionic strength corresponded to low mobility of phenanthrene in the FA-water system. Results of this study can help reveal the migration patterns of organic contaminants in the FA-water system and facilitate environmental risk assessment at FA disposal sites.

  17. Modelling electric discharge chemistry

    International Nuclear Information System (INIS)

    McFarlane, J.; Wren, J.C.

    1991-07-01

    The chemistry occurring in a electric discharge was modelled to predict how it would be influenced by discharge conditions. The discharge was characterized by a calculated Boltzmann electron-energy distribution, from which rate constants for electron-molecule processes in air were determined. These rate constants were used in a chemical kinetics calculation that also included reactions between neutral molecules, ions, free radicals and electronically excited species. The model describes how the discharge chemistry was influenced by humidity, electric field, electron number density, and concentrations of key reagents identified in the study. The use of an electric discharge to destroy airborne contaminant molecules was appraised, the targeted contaminants being CF 2 Cl 2 , HCN, and SO 2 . The modelling results indicate that an electric discharge should be able to remove HCN and CF 2 Cl 2 effectively, especially if the discharge conditions have been optimized. Effective destruction is achieved with a moderate electric field (over 1 x 10 -15 V.cm 2 ), a substantial electron number density (over 1 x 10 12 cm -3 ), and the presence of H 2 0 in the process air. The residence time in the discharge was also shown to be important in contaminant destruction. An attempt was made to explain the results of the electric discharge abatement of SO 2 , a component of a simulated flue-gas mixture. Results from the model indicate that the discharge parameters that increase the concentration of hydroxyl radical also increase the rate of decomposition of SO 2 . An objective of the study was to explain the apparent enhancement of SO 2 destruction by the presence of a small amount of NO 2 . It was thought that a likely explanation would be the stabilization of HOSO 2 , an important intermediate in the oxidation of SO 2 by NO 2 . (49 figs., 14 tabs., 75 refs.)

  18. Physical chemistry of the interface between oxide and aqueous solution

    International Nuclear Information System (INIS)

    Jolivet, J.P.

    1997-01-01

    The behavior and properties of small oxide particles in aqueous suspension are dominated by the physico-chemistry of their surface. It is electrostatically charged and strongly solvated. The origin of the surface charge is discussed through the MUSIC model [Hiemstra 1996], allowing to estimate the acid-base behavior of surface oxygen atoms. The stability of aqueous dispersions of particles is analysed following the DLVO model, with a special attention on the hydration layers allowing the peptization of flocs. Different adsorption mechanisms of metal cations are presented in terms of coordination chemistry (outer- and inner-sphere complexes) emphasizing the coordinating ability of the surface towards metal complexes in solution. The anion adsorption is also studied in relation with some interesting consequences on spinel iron oxide nano-particles. (author)

  19. Radiation chemistry of aqueous solutions of acetonitrile and propionitrile

    International Nuclear Information System (INIS)

    Shushtarian, M.J.

    1975-01-01

    The radiation chemistry of water and aqueous solutions is a branch of radiation chemistry dealing with chemical changes in water and aqueous solutions induced by high energy radiations. High energy radiations of interest in radiation chemistry are short-wave electromagnetic radiations (X- and γ-rays) and fast charged particles (α- and β-particles, electrons, deuterons and fission fragments). The energy of the particles and photons bringing about chemical reactions in the field of modern radiation chemistry is much higher than that of photons causing photochemical reactions

  20. Hitch code capabilities for modeling AVT chemistry

    International Nuclear Information System (INIS)

    Leibovitz, J.

    1985-01-01

    Several types of corrosion have damaged alloy 600 tubing in the secondary side of steam generators. The types of corrosion include wastage, denting, intergranular attack, stress corrosion, erosion-corrosion, etc. The environments which cause attack may originate from leaks of cooling water into the condensate, etc. When the contaminated feedwater is pumped into the generator, the impurities may concentrate first 200 to 400 fold in the bulk water, depending on the blowdown, and then further to saturation and dryness in heated tube support plate crevices. Characterization of local solution chemistries is the first step to predict and correct the type of corrosion that can occur. The pH is of particular importance because it is a major factor governing the rate of corrosion reactions. The pH of a solution at high temperature is not the same as the ambient temperature, since ionic dissociation constants, solubility and solubility products, activity coefficients, etc., all change with temperature. Because the high temperature chemistry of such solutions is not readily characterized experimentally, modeling techniques were developed under EPRI sponsorship to calculate the high temperature chemistry of the relevant solutions. In many cases, the effects of cooling water impurities on steam generator water chemistry with all volatile treatment (AVT), upon concentration by boiling, and in particular the resulting acid or base concentration can be calculated by a simple code, the HITCH code, which is very easy to use. The scope and applicability of the HITCH code are summarized

  1. Solutions to selected exercise problems in quantum chemistry and spectroscopy

    DEFF Research Database (Denmark)

    Spanget-Larsen, Jens

    2016-01-01

    Suggested solutions to a number of problems from the collection "Exercise Problems in Quantum Chemistry and Spectroscopy", previously published on ResearchGate (DOI: 10.13140/RG.2.1.4024.8162).......Suggested solutions to a number of problems from the collection "Exercise Problems in Quantum Chemistry and Spectroscopy", previously published on ResearchGate (DOI: 10.13140/RG.2.1.4024.8162)....

  2. Simplified Model for Reburning Chemistry

    DEFF Research Database (Denmark)

    Glarborg, Peter; Hansen, Stine

    2010-01-01

    In solid fuel flames, reburn-type reactions are often important for the concentrations of NOx in the near-burner region. To be able to model the nitrogen chemistry in these flames, it is necessary to have an adequate model for volatile/NO interactions. Simple models consisting of global steps...

  3. Multiple solutions in the theory of direct current glow discharges: Effect of plasma chemistry and nonlocality, different plasma-producing gases, and 3D modelling

    Energy Technology Data Exchange (ETDEWEB)

    Almeida, P. G. C.; Benilov, M. S. [Departamento de Física, CCCEE, Universidade da Madeira, Largo do Município, 9000 Funchal (Portugal)

    2013-10-15

    The work is aimed at advancing the multiple steady-state solutions that have been found recently in the theory of direct current (DC) glow discharges. It is shown that an account of detailed plasma chemistry and non-locality of electron transport and kinetic coefficients results in an increase of the number of multiple solutions but does not change their pattern. Multiple solutions are shown to exist for discharges in argon and helium provided that discharge pressure is high enough. This result indicates that self-organization in DC glow microdischarges can be observed not only in xenon, which has been the case until recently, but also in other plasma-producing gases; a conclusion that has been confirmed by recent experiments. Existence of secondary bifurcations can explain why patterns of spots grouped in concentric rings, observed in the experiment, possess in many cases higher number of spots in outer rings than in inner ones.

  4. Solution Calorimetry Experiments for Physical Chemistry.

    Science.gov (United States)

    Raizen, Deborah A.; And Others

    1988-01-01

    Presents two experiments: the first one measures the heat of an exothermic reaction by the reduction of permanganate by the ferris ion; the second one measures the heat of an endothermic process, the mixing of ethanol and cyclohexane. Lists tables to aid in the use of the solution calorimeter. (MVL)

  5. Complex chemistry of Np(V) in aqueous solutions

    International Nuclear Information System (INIS)

    Inoue, Yasushi

    1989-01-01

    Despite the importance of Np(V) in both the nuclear chemical engineering and the actinoid chemistry, little work has been performed on the complex chemistry of Np(V) in aqueous solutions, since Np(V) reacts less readily with various ligands. The author has directed his effort to understand the chemical behavior of Np(V) in aqueous solutions, especially the determination of the stability constants of Np(V) complexes with various ligands. A part of the results obtained so far is presented in the following order. (1) The synergistic extraction of Np(V) as a method for studying the complex chemistry of Np(V): TTA-MTOA(methyltrioctylammonium chloride), TTA-phen and TTA-TOPO. (2) The determination of the stability constants of Np(V) complexes with 22 organic- and 5 inorganic ligands by means of the solvent extraction. (3) The distribution of the chemical species of Np(V) in solutions under various conditions

  6. Molecular Twister: A Game for Exploring Solution Chemistry

    Directory of Open Access Journals (Sweden)

    Sawyer R. Masonjones

    2014-02-01

    Full Text Available pH is an essential biological concept with critical importance at various scales, from the molecular level, dealing with blood buffers, homeostasis, and proton gradients, all the way up to the ecosystem level, with soil chemistry and acid rain. However, pH is also a concept that spawns student misconceptions and misunderstanding in terms of what is happening in a solution on the atomic level. The Molecular Twister game, created for a Florida Department of Education funded professional development workshop for Florida high school teachers hosted at the University of Tampa  (Science Math Masters, seeks to model pH in such a way that students can visually and kinesthetically learn the concept in a few minutes. In addition, the basic design of the game pieces allow for teaching extensions to include more complex acid-base reactions. Challenge questions are provided to allow teachers to bring relevancy to the game, using examples of acid-base chemistry pulled from cases in human health and the environment.

  7. Solution chemistry and separation of metal ions in leached solution

    International Nuclear Information System (INIS)

    Shibata, J.

    1991-01-01

    The method to presume a dissolved state of metal ions in an aqueous solution and the technology to separate and concentrate metal ions in a leached solution are described in this paper. It is very important for the separation of metal ions to know the dissolved state of metal ions. If we know the composition of an aqueous solution and the stability constants of metal-ligand complexes, we can calculate and estimate the concentration of each species in the solution. Then, we can decide the policy to separate and concentrate metal ions. There are several methods for separation and purification; hydroxide precipitation method, sulfide precipitation method, solvent extraction method and ion exchange resin method. Solvent extraction has been used in purification processes of copper refinery, uranium refinery, platinum metal refinery and rare earth metal refinery. Fundamental process of solvent extraction, a kind of commercial extractants, a way of determining a suitable extractant and an equipment are discussed. Finally, it will be emphasized how the separation of rare earths is improved in solvent extraction. (author) 21 figs., 8 tabs., 8 refs

  8. Radiation chemistry of aqueous solutions of hydrazine at elevated temperatures: Pt. 2. Solutions containing oxygen

    International Nuclear Information System (INIS)

    Buxton, G.V.; Stuart, C.R.

    1997-01-01

    Here, we investigate the effects of oxygen on the radiation chemistry of hydrazine at elevated temperatures. The chemistry of this system is important to reactor coolant chemistry, particularly under start-up conditions when hydrazine is added to suppress corrosion which would otherwise be caused by the ingress of oxygen. The radiation chemistry of aqueous solutions of hydrazine has been investigated previously in the presence of oxygen by Ershov et al., but only at room temperature. In those experiments, both steady-state γ-radiolysis and pulse radiolysis were used to deduce the mechanism of decomposition of hydrazine in the presence of oxygen. (author)

  9. The aluminum chemistry and corrosion in alkaline solutions

    International Nuclear Information System (INIS)

    Zhang Jinsuo; Klasky, Marc; Letellier, Bruce C.

    2009-01-01

    Aluminum-alkaline solution systems are very common in engineering applications including nuclear engineering. Consequently, a thorough knowledge of the chemistry of aluminum and susceptibility to corrosion in alkaline solutions is reviewed. The aluminum corrosion mechanism and corrosion rate are examined based on current experimental data. A review of the phase transitions with aging time and change of environment is also performed. Particular attention is given to effect of organic and inorganic ions. As an example, the effect of boron is examined in detail because of the application in nuclear reactor power systems. Methods on how to reduce the corrosion rate of aluminum in alkaline solutions are also highlighted

  10. Modeling nitrogen chemistry in combustion

    DEFF Research Database (Denmark)

    Glarborg, Peter; Miller, James A.; Ruscic, Branko

    2018-01-01

    the accuracy of engineering calculations and thereby the potential of primary measures for NOx control. In this review our current understanding of the mechanisms that are responsible for combustion-generated nitrogen-containing air pollutants is discussed. The thermochemistry of the relevant nitrogen...... via NNH or N2O are discussed, along with the chemistry of NO removal processes such as reburning and Selective Non-Catalytic Reduction of NO. Each subset of the mechanism is evaluated against experimental data and the accuracy of modeling predictions is discussed....

  11. Frontiers in Atmospheric Chemistry Modelling

    Science.gov (United States)

    Colette, Augustin; Bessagnet, Bertrand; Meleux, Frederik; Rouïl, Laurence

    2013-04-01

    The first pan-European kilometre-scale atmospheric chemistry simulation is introduced. The continental-scale air pollution episode of January 2009 is modelled with the CHIMERE offline chemistry-transport model with a massive grid of 2 million horizontal points, performed on 2000 CPU of a high performance computing system hosted by the Research and Technology Computing Center at the French Alternative Energies and Atomic Energy Commission (CCRT/CEA). Besides the technical challenge, which demonstrated the robustness of the selected air quality model, we discuss the added value in terms of air pollution modelling and decision support. The comparison with in-situ observations shows that model biases are significantly improved despite some spurious added spatial variability attributed to shortcomings in the emission downscaling process and coarse resolution of the meteorological fields. The increased spatial resolution is clearly beneficial for the detection of exceedances and exposure modelling. We reveal small scale air pollution patterns that highlight the contribution of city plumes to background air pollution levels. Up to a factor 5 underestimation of the fraction of population exposed to detrimental levels of pollution can be obtained with a coarse simulation if subgrid scale correction such as urban increments are ignored. This experiment opens new perspectives for environmental decision making. After two decades of efforts to reduce air pollutant emissions across Europe, the challenge is now to find the optimal trade-off between national and local air quality management strategies. While the first approach is based on sectoral strategies and energy policies, the later builds upon new alternatives such as urban development. The strategies, the decision pathways and the involvement of individual citizen differ, and a compromise based on cost and efficiency must be found. We illustrated how high performance computing in atmospheric science can contribute to this

  12. Molecular Twister: A Game for Exploring Solution Chemistry

    OpenAIRE

    Masonjones, Sawyer R.; Masonjones, Heather D.; Malone, Megan C.; Williams, Ann H.; Beemer, Margaret M.; Waggett, Rebecca J.

    2014-01-01

    pH is an essential biological concept with critical importance at various scales, from the molecular level, dealing with blood buffers, homeostasis, and proton gradients, all the way up to the ecosystem level, with soil chemistry and acid rain. However, pH is also a concept that spawns student misconceptions and misunderstanding in terms of what is happening in a solution on the atomic level. The Molecular Twister game, created for a Florida Department of Education funded professional develop...

  13. Data assimilation in atmospheric chemistry models: current status and future prospects for coupled chemistry meteorology models

    OpenAIRE

    M. Bocquet; H. Elbern; H. Eskes; M. Hirtl; R. Žabkar; G. R. Carmichael; J. Flemming; A. Inness; M. Pagowski; J. L. Pérez Camaño; P. E. Saide; R. San Jose; M. Sofiev; J. Vira; A. Baklanov

    2015-01-01

    Data assimilation is used in atmospheric chemistry models to improve air quality forecasts, construct re-analyses of three-dimensional chemical (including aerosol) concentrations and perform inverse modeling of input variables or model parameters (e.g., emissions). Coupled chemistry meteorology models (CCMM) are atmospheric chemistry models that simulate meteorological processes and chemical transformations jointly. They offer the possibility to assimilate both meteorologica...

  14. Control of As and Ni releases from a uranium mill tailings neutralization circuit: Solution chemistry, mineralogy and geochemical modeling of laboratory study results

    Energy Technology Data Exchange (ETDEWEB)

    Mahoney, John [MWH Americas, Inc., 1801 California Street, Denver, CO 80202 (United States)], E-mail: john.j.mahoney@mwhglobal.com; Slaughter, Maynard [Earth Science, University of Northern Colorado, Greeley, CO 80639 (United States); Langmuir, Donald [Hydrochem Systems Corp., P.O. Box 23257, Silverthorne, CO 80498 (United States); Rowson, John [AREVA Resources Canada Inc., P.O. Box 9204, Saskatoon, SK, S7K 3X5 (Canada)

    2007-12-15

    Processing U ores in the JEB Mill of the McClean Lake Operation in northern Saskatchewan produces spent leaching solutions (raffinates) with pH {<=} 1.5, and As and Ni concentrations up to 6800 and 5200 mg L{sup -1}, respectively. Bench-scale neutralization experiments (pH 2-8) were performed to help optimize the design of mill processes for reducing As and Ni concentrations in tailings and raffinates to {<=}1 mg L{sup -1} prior to their disposal. Precipitate mineralogy determined by chemical analysis, XRD, SEM, EM, XM and EXAFS methods, included gypsum (the dominant precipitate), poorly crystalline scorodite (precipitated esp. from pH 2-4), annabergite, hydrobasaluminite, ferrihydrite, green rust II and theophrastite. The As was mostly in scorodite with smaller amounts in annabergite and trace As adsorbed and/or co-precipitated, probably by ferrihydrite. Geochemical modeling indicated that above pH 2, the ion activity product (IAP) of scorodite lies between the solubility products of amorphous and crystalline phases (log K{sub sp} = -23.0 and -25.83, respectively). The IAP decreases with increasing pH, suggesting that the crystallinity of the scorodite increases with pH. Forward geochemical models support the assumption that during neutralization, particles of added base produce sharp local pH gradients and disequilibrium with bulk solutions, facilitating annabergite and theophrastite precipitation.

  15. The radiation chemistry of aqueous sodium terephthalate solutions

    International Nuclear Information System (INIS)

    Matthews, R.W.

    1980-04-01

    The radiation chemistry of cobalt-60 gamma-irradiated aqueous sodium terephthalate solutions has been studied. In aerated 4 x 10 -4 M sodium hydroxide solutions, the main products are hydroxyterephthalate (HTA) (G = 0.99 +- 0.01), carbonate (G = 1.31 +- 0.08), and peroxides (G = 2.84 +- 0.04). The HTA and carbonate species are both formed as a result of hydroxyl radical attack and account for approximately 90 per cent of hydroxyl radical reactions. Oxygen needs to be present for efficient conversion of the terephthalate-OH radical adduct to HTA and oxygenation increases G(HTA) above the aerated solution value. G(HTA) is unaffected by changes in terephthalate concentration between 1 x 10 -4 M and 1 x 10 -2 M in sodium hydroxide solutions at pH 10. Decreasing the solution pH does however affect G(HTA). In phosphate buffered solutions pH 6.85, G(HTA) is 0.93 +- 0.01 and lower values are obtained with further decrease in solution pH. The lowering of the G(HTA) value is attributed to recombination reactions between the terephthalate-OH radical products and reducing radical products. Experimental evidence supporting the recombination postulate was obtained from the measurement of a parallel decrease in the peroxide yield and the observation of a dose rate effect on G(HTA). Competition kinetic studies with the added solutes carbonate and bicarbonate gave the rate ratios k (OH + TA 2- ) : k(OH + CO 3 2- ) : k(OH + HCO 3 - ) = 1 : 0.105 : 0.0036

  16. Containment Sodium Chemistry Models in MELCOR.

    Energy Technology Data Exchange (ETDEWEB)

    Louie, David [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Humphries, Larry L. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Denman, Matthew R [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2017-04-01

    To meet regulatory needs for sodium fast reactors’ future development, including licensing requirements, Sandia National Laboratories is modernizing MELCOR, a severe accident analysis computer code developed for the U.S. Nuclear Regulatory Commission (NRC). Specifically, Sandia is modernizing MELCOR to include the capability to model sodium reactors. However, Sandia’s modernization effort primarily focuses on the containment response aspects of the sodium reactor accidents. Sandia began modernizing MELCOR in 2013 to allow a sodium coolant, rather than water, for conventional light water reactors. In the past three years, Sandia has been implementing the sodium chemistry containment models in CONTAIN-LMR, a legacy NRC code, into MELCOR. These chemistry models include spray fire, pool fire and atmosphere chemistry models. Only the first two chemistry models have been implemented though it is intended to implement all these models into MELCOR. A new package called “NAC” has been created to manage the sodium chemistry model more efficiently. In 2017 Sandia began validating the implemented models in MELCOR by simulating available experiments. The CONTAIN-LMR sodium models include sodium atmosphere chemistry and sodium-concrete interaction models. This paper presents sodium property models, the implemented models, implementation issues, and a path towards validation against existing experimental data.

  17. Predictive Modeling in Actinide Chemistry and Catalysis

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Ping [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2016-05-16

    These are slides from a presentation on predictive modeling in actinide chemistry and catalysis. The following topics are covered in these slides: Structures, bonding, and reactivity (bonding can be quantified by optical probes and theory, and electronic structures and reaction mechanisms of actinide complexes); Magnetic resonance properties (transition metal catalysts with multi-nuclear centers, and NMR/EPR parameters); Moving to more complex systems (surface chemistry of nanomaterials, and interactions of ligands with nanoparticles); Path forward and conclusions.

  18. Chemistry Teachers' Knowledge and Application of Models

    Science.gov (United States)

    Wang, Zuhao; Chi, Shaohui; Hu, Kaiyan; Chen, Wenting

    2014-01-01

    Teachers' knowledge and application of model play an important role in students' development of modeling ability and scientific literacy. In this study, we investigated Chinese chemistry teachers' knowledge and application of models. Data were collected through test questionnaire and analyzed quantitatively and qualitatively. The result indicated…

  19. Modeling the atmospheric chemistry of TICs

    Science.gov (United States)

    Henley, Michael V.; Burns, Douglas S.; Chynwat, Veeradej; Moore, William; Plitz, Angela; Rottmann, Shawn; Hearn, John

    2009-05-01

    An atmospheric chemistry model that describes the behavior and disposition of environmentally hazardous compounds discharged into the atmosphere was coupled with the transport and diffusion model, SCIPUFF. The atmospheric chemistry model was developed by reducing a detailed atmospheric chemistry mechanism to a simple empirical effective degradation rate term (keff) that is a function of important meteorological parameters such as solar flux, temperature, and cloud cover. Empirically derived keff functions that describe the degradation of target toxic industrial chemicals (TICs) were derived by statistically analyzing data generated from the detailed chemistry mechanism run over a wide range of (typical) atmospheric conditions. To assess and identify areas to improve the developed atmospheric chemistry model, sensitivity and uncertainty analyses were performed to (1) quantify the sensitivity of the model output (TIC concentrations) with respect to changes in the input parameters and (2) improve, where necessary, the quality of the input data based on sensitivity results. The model predictions were evaluated against experimental data. Chamber data were used to remove the complexities of dispersion in the atmosphere.

  20. Stratospheric General Circulation with Chemistry Model (SGCCM)

    Science.gov (United States)

    Rood, Richard B.; Douglass, Anne R.; Geller, Marvin A.; Kaye, Jack A.; Nielsen, J. Eric; Rosenfield, Joan E.; Stolarski, Richard S.

    1990-01-01

    In the past two years constituent transport and chemistry experiments have been performed using both simple single constituent models and more complex reservoir species models. Winds for these experiments have been taken from the data assimilation effort, Stratospheric Data Analysis System (STRATAN).

  1. GEOS-5 Chemistry Transport Model User's Guide

    Science.gov (United States)

    Kouatchou, J.; Molod, A.; Nielsen, J. E.; Auer, B.; Putman, W.; Clune, T.

    2015-01-01

    The Goddard Earth Observing System version 5 (GEOS-5) General Circulation Model (GCM) makes use of the Earth System Modeling Framework (ESMF) to enable model configurations with many functions. One of the options of the GEOS-5 GCM is the GEOS-5 Chemistry Transport Model (GEOS-5 CTM), which is an offline simulation of chemistry and constituent transport driven by a specified meteorology and other model output fields. This document describes the basic components of the GEOS-5 CTM, and is a user's guide on to how to obtain and run simulations on the NCCS Discover platform. In addition, we provide information on how to change the model configuration input files to meet users' needs.

  2. Using advanced surface complexation models for modelling soil chemistry under forests: Solling forest, Germany

    International Nuclear Information System (INIS)

    Bonten, Luc T.C.; Groenenberg, Jan E.; Meesenburg, Henning; Vries, Wim de

    2011-01-01

    Various dynamic soil chemistry models have been developed to gain insight into impacts of atmospheric deposition of sulphur, nitrogen and other elements on soil and soil solution chemistry. Sorption parameters for anions and cations are generally calibrated for each site, which hampers extrapolation in space and time. On the other hand, recently developed surface complexation models (SCMs) have been successful in predicting ion sorption for static systems using generic parameter sets. This study reports the inclusion of an assemblage of these SCMs in the dynamic soil chemistry model SMARTml and applies this model to a spruce forest site in Solling Germany. Parameters for SCMs were taken from generic datasets and not calibrated. Nevertheless, modelling results for major elements matched observations well. Further, trace metals were included in the model, also using the existing framework of SCMs. The model predicted sorption for most trace elements well. - Highlights: → Surface complexation models can be well applied in field studies. → Soil chemistry under a forest site is adequately modelled using generic parameters. → The model is easily extended with extra elements within the existing framework. → Surface complexation models can show the linkages between major soil chemistry and trace element behaviour. - Surface complexation models with generic parameters make calibration of sorption superfluous in dynamic modelling of deposition impacts on soil chemistry under nature areas.

  3. Using advanced surface complexation models for modelling soil chemistry under forests: Solling forest, Germany

    Energy Technology Data Exchange (ETDEWEB)

    Bonten, Luc T.C., E-mail: luc.bonten@wur.nl [Alterra-Wageningen UR, Soil Science Centre, P.O. Box 47, 6700 AA Wageningen (Netherlands); Groenenberg, Jan E. [Alterra-Wageningen UR, Soil Science Centre, P.O. Box 47, 6700 AA Wageningen (Netherlands); Meesenburg, Henning [Northwest German Forest Research Station, Abt. Umweltkontrolle, Sachgebiet Intensives Umweltmonitoring, Goettingen (Germany); Vries, Wim de [Alterra-Wageningen UR, Soil Science Centre, P.O. Box 47, 6700 AA Wageningen (Netherlands)

    2011-10-15

    Various dynamic soil chemistry models have been developed to gain insight into impacts of atmospheric deposition of sulphur, nitrogen and other elements on soil and soil solution chemistry. Sorption parameters for anions and cations are generally calibrated for each site, which hampers extrapolation in space and time. On the other hand, recently developed surface complexation models (SCMs) have been successful in predicting ion sorption for static systems using generic parameter sets. This study reports the inclusion of an assemblage of these SCMs in the dynamic soil chemistry model SMARTml and applies this model to a spruce forest site in Solling Germany. Parameters for SCMs were taken from generic datasets and not calibrated. Nevertheless, modelling results for major elements matched observations well. Further, trace metals were included in the model, also using the existing framework of SCMs. The model predicted sorption for most trace elements well. - Highlights: > Surface complexation models can be well applied in field studies. > Soil chemistry under a forest site is adequately modelled using generic parameters. > The model is easily extended with extra elements within the existing framework. > Surface complexation models can show the linkages between major soil chemistry and trace element behaviour. - Surface complexation models with generic parameters make calibration of sorption superfluous in dynamic modelling of deposition impacts on soil chemistry under nature areas.

  4. Dilution physics modeling: Dissolution/precipitation chemistry

    International Nuclear Information System (INIS)

    Onishi, Y.; Reid, H.C.; Trent, D.S.

    1995-09-01

    This report documents progress made to date on integrating dilution/precipitation chemistry and new physical models into the TEMPEST thermal-hydraulics computer code. Implementation of dissolution/precipitation chemistry models is necessary for predicting nonhomogeneous, time-dependent, physical/chemical behavior of tank wastes with and without a variety of possible engineered remediation and mitigation activities. Such behavior includes chemical reactions, gas retention, solids resuspension, solids dissolution and generation, solids settling/rising, and convective motion of physical and chemical species. Thus this model development is important from the standpoint of predicting the consequences of various engineered activities, such as mitigation by dilution, retrieval, or pretreatment, that can affect safe operations. The integration of a dissolution/precipitation chemistry module allows the various phase species concentrations to enter into the physical calculations that affect the TEMPEST hydrodynamic flow calculations. The yield strength model of non-Newtonian sludge correlates yield to a power function of solids concentration. Likewise, shear stress is concentration-dependent, and the dissolution/precipitation chemistry calculations develop the species concentration evolution that produces fluid flow resistance changes. Dilution of waste with pure water, molar concentrations of sodium hydroxide, and other chemical streams can be analyzed for the reactive species changes and hydrodynamic flow characteristics

  5. Chemistry models in the Victoria code

    International Nuclear Information System (INIS)

    Grimley, A.J. III

    1988-01-01

    The VICTORIA Computer code consists of the fission product release and chemistry models for the MELPROG severe accident analysis code. The chemistry models in VICTORIA are used to treat multi-phase interactions in four separate physical regions: fuel grains, gap/open porosity/clad, coolant/aerosols, and structure surfaces. The physical and chemical environment of each region is very different from the others and different models are required for each. The common thread in the modelling is the use of a chemical equilibrium assumption. The validity of this assumption along with a description of the various physical constraints applicable to each region will be discussed. The models that result from the assumptions and constraints will be presented along with samples of calculations in each region

  6. Desorption of 1,3,5-Trichlorobenzene from Multi-Walled Carbon Nanotubes: Impact of Solution Chemistry and Surface Chemistry

    Directory of Open Access Journals (Sweden)

    Sheikh Uddin

    2013-05-01

    Full Text Available The strong affinity of carbon nanotubes (CNTs to environmental contaminants has raised serious concern that CNTs may function as a carrier of environmental pollutants and lead to contamination in places where the environmental pollutants are not expected. However, this concern will not be realized until the contaminants are desorbed from CNTs. It is well recognized that the desorption of environmental pollutants from pre-laden CNTs varies with the environmental conditions, such as the solution pH and ionic strength. However, comprehensive investigation on the influence of solution chemistry on the desorption process has not been carried out, even though numerous investigations have been conducted to investigate the impact of solution chemistry on the adsorption of environmental pollutants on CNTs. The main objective of this study was to determine the influence of solution chemistry (e.g., pH, ionic strength and surface functionalization on the desorption of preloaded 1,3,5-trichlorobenzene (1,3,5-TCB from multi-walled carbon nanotubes (MWNTs. The results suggested that higher pH, ionic strength and natural organic matter in solution generally led to higher desorption of 1,3,5-TCB from MWNTs. However, the extent of change varied at different values of the tested parameters (e.g., pH 7. In addition, the impact of these parameters varied with MWNTs possessing different surface functional groups, suggesting that surface functionalization could considerably alter the environmental behaviors and impact of MWNTs.

  7. Water chemistry at RBMK plants: Problems and solutions

    International Nuclear Information System (INIS)

    Mamet, V.; Yurmanov, V.

    2002-01-01

    After around 15 years of operation RBMK-1000 units undergo a major refit, which includes safety system upgrading, fuel tube replacement, etc. The above upgrading has created problems for water chemistry. In particular, in late 80's in-core insertion time of the portion of control rods was reduced 10-fold thanks to a transfer from water to filming cooling of scram channels. Scram channels are cooled with inner surface water film cooling and nitrogen is injected into heads via special pipelines. Such cooling system modernization ensures fast insertion of absorber rods. The above upgrade intensified nitric acid radiolytic generation in water coolant and pH 25 value shift to acid conditions (up to 4.5). The results of corrosion tests in such conditions proved the necessity to improve water chemistry to ensure corrosion protection of scram/control rod and circuit components, especially those made out of aluminium alloy. Since 1990 the new revision of the RBMK-1000 water chemistry standard specified the new normal operational limit and action levels for possible temporary deviations of pH 25 value. RBMK plant specific measures were implemented at RBMK plants to meet the above requirements of the 1990 revision of the RBMK-1000 water chemistry standard. Clean-up systems of the above circuit were upgraded to ensure intensive absorption of nitric acid from water and pH 25 maintenance in a slightly acid area. (authors)

  8. Water chemistry at RBMK plants: Problems and solutions

    Energy Technology Data Exchange (ETDEWEB)

    Mamet, V.; Yurmanov, V. [VNIIAES (Russian Federation)

    2002-07-01

    After around 15 years of operation RBMK-1000 units undergo a major refit, which includes safety system upgrading, fuel tube replacement, etc. The above upgrading has created problems for water chemistry. In particular, in late 80's in-core insertion time of the portion of control rods was reduced 10-fold thanks to a transfer from water to filming cooling of scram channels. Scram channels are cooled with inner surface water film cooling and nitrogen is injected into heads via special pipelines. Such cooling system modernization ensures fast insertion of absorber rods. The above upgrade intensified nitric acid radiolytic generation in water coolant and pH{sub 25} value shift to acid conditions (up to 4.5). The results of corrosion tests in such conditions proved the necessity to improve water chemistry to ensure corrosion protection of scram/control rod and circuit components, especially those made out of aluminium alloy. Since 1990 the new revision of the RBMK-1000 water chemistry standard specified the new normal operational limit and action levels for possible temporary deviations of pH{sub 25} value. RBMK plant specific measures were implemented at RBMK plants to meet the above requirements of the 1990 revision of the RBMK-1000 water chemistry standard. Clean-up systems of the above circuit were upgraded to ensure intensive absorption of nitric acid from water and pH{sub 25} maintenance in a slightly acid area. (authors)

  9. Application of solution-mineral equilibrium chemistry to solution mining of uranium ores

    International Nuclear Information System (INIS)

    Riese, A.C.; Propp, C.J.

    1980-01-01

    Modern methods of uranium solution mining are typically accompanied by gains and losses of mass through reagent consumption by rock-forming minerals, with subsequent formation of clay minerals, gypsum, carbonates, and iron oxyhydroxides. A systematic approach to alleviate such problems involves the application of leach solutions that are in equilibrium with the host-rock minerals but in disequilibrium with the ore-forming minerals. This partial equilibrium can be approximated by solution-composition adjustments within the systems K 2 O-Al 2 O 3 SiO 2 -H 2 O and Na 2 O 3 -Al 2 O 3 SiO 2 -H 2 O. Uranium ore containing 0.15 percent U 3 O 8 from the Gulf Mineral Resources Corporation's Mariano Lake mine, the Smith Lake district of the Grants mineral belt, was collected for investigation. Presented are a theoretical evaluation of leachate data and an experimental treatment of the ore, which contained mainly K-feldspar, plagioclase feldspar, and quartz (with lesser amounts of micas, clay minerals, and organic carbonaceous material). Small-scale (less than or equal to 1 kg) column-leaching experiments were conducted to model the results of conventional leaching operations and to provide leachate solutions that could be compared with solutions calculated to be in equilibrium with the matrix minerals. Leach solutions employed include: 1) sulfuric acid, 2) sodium bicarbonate, and 3) sulfuric acid with 1.0 molal potassium chloride. The uranium concentrations in the sodium-bicarbonate leach solution and the acid-leach solution were about a gram per liter at the termination of the tests. However, the permeability of the ore in the acid leach was greatly reduced, owing to the formation of clay minerals. Uranium solubility in the leach column stabilized with the potassium-chloride solution was calculated from leachate compositions to be limited by the solubility of carnotite

  10. Pre-Service Chemistry Teachers' Competencies in the Laboratory: A Cross-Grade Study in Solution Preparation

    Science.gov (United States)

    Karatas, F. O.

    2016-01-01

    One of the prerequisites for chemistry teacher candidates is to demonstrate certain laboratory skills. This article aims to determine and discuss the competencies of pre-service chemistry teachers in a chemistry laboratory context working with solution chemistry content. The participants in this study consisted of a group of pre-service chemistry…

  11. Problems and solutions in quantum chemistry and physics

    CERN Document Server

    Johnson, Charles S

    1988-01-01

    Unusually varied problems, with detailed solutions, cover quantum mechanics, wave mechanics, angular momentum, molecular spectroscopy, scattering theory, more. 280 problems, plus 139 supplementary exercises.

  12. Teaching Chemistry with Electron Density Models

    Science.gov (United States)

    Shusterman, Gwendolyn P.; Shusterman, Alan J.

    1997-07-01

    Linus Pauling once said that a topic must satisfy two criteria before it can be taught to students. First, students must be able to assimilate the topic within a reasonable amount of time. Second, the topic must be relevant to the educational needs and interests of the students. Unfortunately, the standard general chemistry textbook presentation of "electronic structure theory", set as it is in the language of molecular orbitals, has a difficult time satisfying either criterion. Many of the quantum mechanical aspects of molecular orbitals are too difficult for most beginning students to appreciate, much less master, and the few applications that are presented in the typical textbook are too limited in scope to excite much student interest. This article describes a powerful new method for teaching students about electronic structure and its relevance to chemical phenomena. This method, which we have developed and used for several years in general chemistry (G.P.S.) and organic chemistry (A.J.S.) courses, relies on computer-generated three-dimensional models of electron density distributions, and largely satisfies Pauling's two criteria. Students find electron density models easy to understand and use, and because these models are easily applied to a broad range of topics, they successfully convey to students the importance of electronic structure. In addition, when students finally learn about orbital concepts they are better prepared because they already have a well-developed three-dimensional picture of electronic structure to fall back on. We note in this regard that the types of models we use have found widespread, rigorous application in chemical research (1, 2), so students who understand and use electron density models do not need to "unlearn" anything before progressing to more advanced theories.

  13. Modelling neutral and plasma chemistry with DSMC

    International Nuclear Information System (INIS)

    Bartel, Timothy J.

    2003-01-01

    The Direct Simulation Monte Carlo (DSMC) method is a powerful method for modelling chemically reacting flows. It is a statistical method which simulates the Boltzmann equation by interacting computational particles which represent a large number of a single species type. A statistical problem will occur when trace concentrations are required to be accurately modelled; the traditional strategy is to use more computational particles per cell or simply obtain lower statistics and thus have higher uncertainty for the trace concentrations. A new method, cell based chemistry (CBC), based on an integral balancing concept, allows all chemistry, including trace reactions, to be efficiently modelled in the framework of DSMC. This strategy first separates the collision phase from the reacting phase. Then a strategy is presented which conserves both the collision and reaction frequencies in a consistent manner. The illustrative problem is a chemically reacting glow discharge plasma; the ion concentrations typically are at a 0.1% mole fraction but dominant the physical mechanism of the system. Comparisons will be made to a chlorine plasma in a Gaseous Electronics Conference (GEC) reference cell with an inductive coil at approximately 20 mtorr system pressure

  14. Solving vertical transport and chemistry in air pollution models

    International Nuclear Information System (INIS)

    Berkvens, P.J.F.; Botchev, M.A.; Verwer, J.G.; Krol, M.C.; Peters, W.

    2000-01-01

    For the time integration of stiff transport-chemistry problems from air pollution modelling, standard ODE solvers are not feasible due to the large number of species and the 3D nature. The popular alternative, standard operator splitting, introduces artificial transients for short-lived species. This complicates the chemistry solution, easily causing large errors for such species. In the framework of an operational global air pollution model, we focus on the problem formed by chemistry and vertical transport, which is based on diffusion, cloud-related vertical winds, and wet deposition. Its specific nature leads to full Jacobian matrices, ruling out standard implicit integration. We compare Strang operator splitting with two alternatives: source splitting and an (unsplit) Rosenbrock method with approximate matrix factorization, all having equal computational cost. The comparison is performed with real data. All methods are applied with half-hour time steps, and give good accuracies. Rosenbrock is the most accurate, and source splitting is more accurate than Strang splitting. Splitting errors concentrate in short-lived species sensitive to solar radiation and species with strong emissions and depositions. 30 refs

  15. Dial-A-Decon Solution Chemistry GAP Testing

    Science.gov (United States)

    2012-04-01

    M25, Ml00, M250 , Ml000). The pipette size used was determined by the amount of extraction solution to be delivered. The analytical GC vials used...dilutions were prepared using Gilson Microman positive displacement pipettes (Gilson product numbers MIO, M25, Ml00, M250 , Ml000). The pipette size

  16. Fluctuation theory of solutions applications in chemistry, chemical engineering, and biophysics

    CERN Document Server

    Smith, Paul E

    2013-01-01

    There are essentially two theories of solutions that can be considered exact: the McMillan-Mayer theory and Fluctuation Solution Theory (FST). The first is mostly limited to solutes at low concentrations, while FST has no such issue. It is an exact theory that can be applied to any stable solution regardless of the number of components and their concentrations, and the types of molecules and their sizes. Fluctuation Theory of Solutions: Applications in Chemistry, Chemical Engineering, and Biophysics outlines the general concepts and theoretical basis of FST and provides a range of applications

  17. The chemistry of nonaqueous solvents v.4 solution phenomena and aprotic solvents

    CERN Document Server

    Lagowski, J J

    1976-01-01

    The Chemistry of Nonaqueous Solvents, Volume IV: Solution Phenomena and Aprotic Solvents focuses on the chemistry of nonaqueous solvents, with emphasis on solution phenomena and aprotic solvents such as tetramethylurea, inorganic acid chlorides, cyclic carbonates, and sulfolane. This book is organized into seven chapters and begins with an overview of the theory of electrical conductivity and elementary experimental considerations, along with some of the interesting research on nonaqueous solvents. It then turns to a discussion on hydrogen bonding phenomena in nonaqueous systems as probed

  18. Electron enhanced Raman scattering and its applications in solution chemistry

    International Nuclear Information System (INIS)

    Yui, Hiroharu

    2007-01-01

    The present review describes a new enhancement technique for Raman scattering in aqueous solutions. Raman scattering spectroscopy has an inherent ability to distinguish between molecules with great similarity and provides useful information on local physical and chemical environments at their functional groups' level. Since the Raman scattering signals from water molecules are quite weak, Raman spectroscopy has great advantage for detection or discrimination of a trace amount of analytes in aqueous environments. However, Raman scattering cross-sections are inherently small and it generally requires high power excitation and long acquisition times to obtain high-quality Raman spectra. These conditions create disadvantages for the analyses for living cells and real-time monitoring for environmental analyses. Here, I describe a new Raman enhancement technique, namely electron enhanced Raman scattering (EERS)', where artificially generated electrons additionally affect the polarizability of target molecular systems and enhance their inherent Raman cross-section. Principles of the EERS and its applications to aqueous solution are presented. (author)

  19. Integrated modeling and characterization of local crack chemistry

    International Nuclear Information System (INIS)

    Savchik, J.A.; Burke, M.S.

    1995-01-01

    The MULTEQ computer program has become an industry wide tool which can be used to calculate the chemical composition in a flow occluded region as the solution within concentrates due to a local boiling process. These results can be used to assess corrosion concerns in plant equipment such as steam generators. Corrosion modeling attempts to quantify corrosion assessments by accounting for the mass transport processes involved in the corrosion mechanism. MULTEQ has played an ever increasing role in defining the local chemistry for such corrosion models. This paper will outline how the integration of corrosion modeling with the analysis of corrosion films and deposits can lead to the development of a useful modeling tool, wherein MULTEQ is interactively linked to a diffusion and migration transport process. This would provide a capability to make detailed inferences of the local crack chemistry based on the analyses of the local corrosion films and deposits inside a crack and thus provide guidance for chemical fixes to avoid cracking. This methodology is demonstrated for a simple example of a cracked tube. This application points out the utility of coupling MULTEQ with a mass transport process and the feasibility of an option in a future version of MULTEQ that would permit relating film and deposit analyses to the local chemical environment. This would increase the amount of information obtained from removed tube analyses and laboratory testing that can contribute to an overall program for mitigating tubing and crevice corrosion

  20. Integrated modeling and characterization of local crack chemistry

    International Nuclear Information System (INIS)

    Savchik, J.A.; Burke, M.S.

    1996-01-01

    The MULTEQ computer program has become an industry wide tool which can be used to calculate the chemical composition in a flow occluded region as the solution within concentrates due to a local boiling process. These results can be used to assess corrosion concerns in plant equipment such as steam generators. Corrosion modeling attempts to quantify corrosion assessments by accounting for the mass transport processes involved in the corrosion mechanism. MULTEQ has played an ever increasing role in defining the local chemistry for such corrosion models. This paper will outline how the integration of corrosion modeling with the analysis of corrosion films and deposits can lead to the development of a useful modeling tool, wherein MULTEQ is interactively linked to a diffusion and migration transport process. This would provide a capability to make detailed inferences of the local crack chemistry based on the analyses of the local corrosion films and deposits inside a crack and thus provide guidance for chemical fixes to avoid cracking. This methodology is demonstrated for a simple example of a cracked tube. This application points out the utility of coupling MULTEQ with a mass transport process and the feasibility of an option in a future version of MULTEQ that would permit relating film and deposit analyses to the local chemical environment. This would increase the amount of information obtained from removed tube analyses and laboratory testing that can contribute to an overall program for mitigating tubing and crevice corrosion

  1. Application of modeling to local chemistry in PWR steam generators

    International Nuclear Information System (INIS)

    Fauchon, C.; Millett, P.J.; Ollar, P.

    1998-01-01

    Localized corrosion of the SG tubes and other components is due to the presence of an aggressive environment in local crevices and occluded regions. In crevices and on vertical and horizontal tube surfaces, corrosion products and particulate matter can accumulate in the form of porous deposits. The SG water contains impurities at extremely low levels (ppb). Low levels of non-volatile impurities, however, can be efficiently concentrated in crevices and sludge piles by a thermal hydraulic mechanism. The temperature gradient across the SG tube coupled with local flow starvation, produces local boiling in the sludge and crevices. Since mass transfer processes are inhibited in these geometries, the residual liquid becomes enriched in many of the species present in the SG water. The resulting concentrated solutions have been shown to be aggressive and can corrode the SG materials. This corrosion may occur under various conditions which result in different types of attack such as pitting, stress corrosion cracking, wastage and denting. A major goal of EPRI's research program has been the development of models of the concentration process and the resulting chemistry. An improved understanding should eventually allow utilities to reduce or eliminate the corrosion by the appropriate manipulation of the steam generator water chemistry and or crevice conditions. The application of these models to experimental data obtained for prototypical SG tube support crevices is described in this paper. The models adequately describe the key features of the experimental data allowing extrapolations to be made to plant conditions. (author)

  2. Impacts of operating conditions and solution chemistry on osmotic membrane structure and performance

    KAUST Repository

    Wong, Mavis C.Y.; Martinez, Kristina; Ramon, Guy Z.; Hoek, Eric M.V.

    2012-01-01

    Herein, we report on changes in the performance of a commercial cellulose triacetate (CTA) membrane, imparted by varied operating conditions and solution chemistries. Changes to feed and draw solution flow rate did not significantly alter the CTA membrane's water permeability, salt permeability, or membrane structural parameter when operated with the membrane skin layer facing the draw solution (PRO-mode). However, water and salt permeability increased with increasing feed or draw solution temperature, while the membrane structural parameter decreased with increasing draw solution, possibly due to changes in polymer intermolecular interactions. High ionic strength draw solutions may de-swell the CTA membrane via charge neutralization, which resulted in lower water permeability, higher salt permeability, and lower structural parameter. This observed trend was further exacerbated by the presence of divalent cations which tends to swell the polymer to a greater extent. Finally, the calculated CTA membrane's structural parameter was lower and less sensitive to external factors when operated in PRO-mode, but highly sensitive to the same factors when the skin layer faced the feed solution (FO-mode), presumably due to swelling/de-swelling of the saturated porous substructure by the draw solution. This is a first attempt aimed at systematically evaluating the changes in performance of the CTA membrane due to operating conditions and solution chemistry, shedding new insight into the possible advantages and disadvantages of this material in certain applications. © 2011 Elsevier B.V.

  3. Impacts of operating conditions and solution chemistry on osmotic membrane structure and performance

    KAUST Repository

    Wong, Mavis C.Y.

    2012-02-01

    Herein, we report on changes in the performance of a commercial cellulose triacetate (CTA) membrane, imparted by varied operating conditions and solution chemistries. Changes to feed and draw solution flow rate did not significantly alter the CTA membrane\\'s water permeability, salt permeability, or membrane structural parameter when operated with the membrane skin layer facing the draw solution (PRO-mode). However, water and salt permeability increased with increasing feed or draw solution temperature, while the membrane structural parameter decreased with increasing draw solution, possibly due to changes in polymer intermolecular interactions. High ionic strength draw solutions may de-swell the CTA membrane via charge neutralization, which resulted in lower water permeability, higher salt permeability, and lower structural parameter. This observed trend was further exacerbated by the presence of divalent cations which tends to swell the polymer to a greater extent. Finally, the calculated CTA membrane\\'s structural parameter was lower and less sensitive to external factors when operated in PRO-mode, but highly sensitive to the same factors when the skin layer faced the feed solution (FO-mode), presumably due to swelling/de-swelling of the saturated porous substructure by the draw solution. This is a first attempt aimed at systematically evaluating the changes in performance of the CTA membrane due to operating conditions and solution chemistry, shedding new insight into the possible advantages and disadvantages of this material in certain applications. © 2011 Elsevier B.V.

  4. Effect of solution chemistry on the adsorption of perfluorooctane sulfonate onto mineral surfaces.

    Science.gov (United States)

    Tang, Chuyang Y; Shiang Fu, Q; Gao, Dawen; Criddle, Craig S; Leckie, James O

    2010-04-01

    Perfluorooctane sulfonate (PFOS) is an emergent contaminant of substantial environmental concerns, yet very limited information has been available on PFOS adsorption onto mineral surfaces. PFOS adsorption onto goethite and silica was investigated by batch adsorption experiments under various solution compositions. Adsorption onto silica was only marginally affected by pH, ionic strength, and calcium concentration, likely due to the dominance of non-electrostatic interactions. In contrast, PFOS uptake by goethite increased significantly at high [H+] and [Ca2+], which was likely due to enhanced electrostatic attraction between the negatively charged PFOS molecules and positively charged goethite surface. The effect of pH was less significant at high ionic strength, likely due to electrical double layer compression. PFOS uptake was reduced at higher ionic strength for a strongly positively charged goethite surface (pH 3), while it increased for a weakly charged surface (pH 7 and 9), which could be attributed to the competition between PFOS-surface electrostatic attraction and PFOS-PFOS electrostatic repulsion. A conceptual model that captures PFOS-surface and PFOS-PFOS electrostatic interactions as well as non-electrostatic interaction was also formulated to understand the effect of solution chemistry on PFOS adsorption onto goethite and silica surfaces. Copyright (c) 2010 Elsevier Ltd. All rights reserved.

  5. Training Course of Experimental Chemistry in the Nuclear Fuel Cycle: Solid State and Solution Chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Ju hyeong; Park, Kwangheon; Kim, Tae hoon; Park, Hyoung gyu; Kim, Jisu [Kyunghee University, Yongin (Korea, Republic of); Song, Hyuk jin [Dongguk University, Gyeongju (Korea, Republic of); Lee, Chan ki; Kang, Do kyu; Jeong, Hyeon jun [UNIST, Ulsan (Korea, Republic of)

    2016-10-15

    In this experimental study program in Tohoku University, basic experiments were done by the participants. First one is the hydrogen reduction experiment of the mixture of UO{sub 2} and ZrO{sub 2}. Second one is to observe microscopic structure of solid solution of UO{sub 2} and ZrO{sub 2} using SEM/EDX and XRD system, simulated fuel debris. Third one is milking process of {sup 239}Np from {sup 243}Am by solvent extraction using Tri-n-Octylamine (TOA). Last one is solvent extraction in PUREX by the simulated mixed aqueous solution of U, {sup 85}Sr and {sup 239}Np which is represented minor actinide elements included in the spent nuclear fuel. Uranium is separated from aqueous phase to organic phase during solvent extraction procedure using TBP and dodecane. Also, neptunium can be extracted to organic phase as nitric acid concentration change. The extraction behavior of neptunium is different by oxidation state in aqueous phase. The behavior of neptunium is represented as a combined form of these oxidation states in experiment. Therefore, because the oxidation states of neptunium can be controlled by controlling the concentration of nitric acid, the extractability of neptunium can be controlled.

  6. Identification of Chemistry Learning Problems Viewed From Conceptual Change Model

    OpenAIRE

    Redhana, I. W; Sudria, I. B. N; Hidayat, I; Merta, L. M

    2017-01-01

    This study aimed at describing and explaining chemistry learning problems viewed from conceptual change model and misconceptions of students. The study was qualitative research of case study type conducted in one class of SMAN 1 Singaraja. Subjects of the study were a chemistry teacher and students. Data were obtained through classroom observation, interviews, and conception tests. The chemistry learning problems were grouped based on aspects of necessity, intelligibility, plausibility, and f...

  7. Application of solution-mineral equilibrium chemistry to solution mining of uranium ores

    International Nuclear Information System (INIS)

    Riese, A.C.; Popp, C.J.

    1979-01-01

    The tests described were undertaken to determine the extent to leach solution-rock interactions with uranium-bearing ore obtained from the Mariano Lake mine. Leach solutions of an acidic (H/sub 2/O/sub 4/-sulfuric acid) and basic (NaHCO/sub 3/-sodium bicarbonate) nature were tested, in addition to a leach solution containing potassium chloride and sulfuric acid (KCl/H/sub 2/SO/sub 4/). The latter solution was chosen in an attempt to equilibrate the aqueous phase with the rock-forming silicate minerals and minimize adverse effects such as clay formation, porosity loss, and lixiviant loss. 29 refs

  8. Simulating the long-term chemistry of an upland UK catchment: Major solutes and acidification

    Energy Technology Data Exchange (ETDEWEB)

    Tipping, E. [Centre for Ecology and Hydrology (Lancaster), Library Avenue, Bailrigg, Lancaster LA1 4AP (United Kingdom)]. E-mail: et@ceh.ac.uk; Lawlor, A.J. [Centre for Ecology and Hydrology (Lancaster), Library Avenue, Bailrigg, Lancaster LA1 4AP (United Kingdom); Lofts, S. [Centre for Ecology and Hydrology (Lancaster), Library Avenue, Bailrigg, Lancaster LA1 4AP (United Kingdom)

    2006-05-15

    CHUM-AM was used to investigate changes in soil and water chemical variables in four moorland sub-catchments in Cumbria UK, to which non-marine S deposition has declined by 65% since the 1970s. The principal processes represented in the model comprise N and S uptake and release, water movements, the binding of cations by soil organic matter, chemical interactions in solution, and chemical weathering. CHUM-AM reproduced reasonably well the current soil pH and pools of N and S, and changes in streamwater chemistry over the period 1970-2000, notably decreases in the concentrations of alkaline earth cations and sulphate, and increases in pH. The model also predicts streamwater pH-Al relationships in agreement with observations. Predictive calculations suggest that constant atmospheric deposition of N at present rates will lead to N saturation and re-acidification, whereas a 50% reduction in N would stabilise soil and streamwater pH at about the present levels. - CHUM-AM accounts for recovery from acidification due to sulphur deposition, but predicts re-acidification if nitrogen deposition is not reduced.

  9. Physico-chemistry of actinides and other radioelements in solutions and at the interfaces

    International Nuclear Information System (INIS)

    2000-01-01

    This document provides the 61 papers (transparencies used during the presentations and posters) presented at the 1999 PRACTIS days, held February 17-18, 2000 in Villeneuve-les-Avignon. The content comprises 9 conferences dealing with 1)simulation of solvation, coordination and liquid-liquid extraction of rare earth and uranyl cations 2)overview on the complexation selectivity of actinides(III) and rare earths(III) by aromatic poly-nitrogenous ligands 3)detection, characterization and interaction between supramolecular aggregates of extractants: macroscopic consequences on the stability and on the macroscopic behaviour 4)chemistry of technetium in reducing medium: application to researches on radioactive waste management 5) separations by pyro-chemistry (CEA program) 6)overview on the Goethite operation 7)use of time-resolved luminescence spectroscopy to the determination of sorption sites at the interfaces 8)dissolution of uranium dioxide in an argillaceous water: results in oxidizing and reducing conditions 9)treatment and storage of radioactive wastes from weapon-grade plutonium production in Russia and other countries. A large part of the conference was devoted to poster sessions on the following topics: physico-chemistry in homogeneous solutions (22 posters), transfer kinetics of actinides and rare earths between liquid phases and separations (9 posters), physico-chemistry of the solid-solution interface (9 posters), simulation and molecular dynamics (5 posters), uranium dioxide and other oxides (1 poster), long-lived fission products (6 posters). (O.M.)

  10. Comparison of Chain Conformation of Poly(vinyl alcohol) in Solutions and Melts from Quantum Chemistry Based Molecular Dynamics Simulations

    Science.gov (United States)

    Jaffe, Richard; Han, Jie; Matsuda, Tsunetoshi; Yoon, Do; Langhoff, Stephen R. (Technical Monitor)

    1997-01-01

    Confirmations of 2,4-dihydroxypentane (DHP), a model molecule for poly(vinyl alcohol), have been studied by quantum chemistry (QC) calculations and molecular dynamics (MD) simulations. QC calculations at the 6-311G MP2 level show the meso tt conformer to be lowest in energy followed by the racemic tg, due to intramolecular hydrogen bond between the hydroxy groups. The Dreiding force field has been modified to reproduce the QC conformer energies for DHP. MD simulations using this force field have been carried out for DHP molecules in the gas phase, melt, and CHCl3 and water solutions. Extensive intramolecular hydrogen bonding is observed for the gas phase and CHCl3 solution, but not for the melt or aqueous solution, Such a condensed phase effect due to intermolecular interactions results in a drastic change in chain conformations, in agreement with experiments.

  11. Chemistry education based on concepts represented by mental models

    OpenAIRE

    Gibin, Gustavo Bizarria; Ferreira, Luiz Henrique

    2010-01-01

    The current legislation determines that the chemist must have a solid comprehension about chemical concepts. Literature presents the concept of mental model, which is determinant to the learning of phenomena and concepts. This paper presents some mental models that students of the Chemistry course at UFSCar have about chemical concepts. A lot of incoherence was observed in student's mental models, which is an evidence that there are problems in the learning of chemistry education.

  12. Instructional Model and Thinking Skill in Chemistry Class

    Science.gov (United States)

    Langkudi, H. H.

    2018-02-01

    Chemistry course are considered a difficult lesson for students as evidenced by low learning outcomes on daily tests, mid-semester tests as well as final semester tests. This research intended to investigate the effect of instructional model, thinking skill and the interaction of these variables on students’ achievement in chemistry. Experimental method was applying used 2 x 2 factorial design. The results showed that the use of instructional model with thinking skill influences student’s learning outcomes, so that the chemistry teacher is recommended to pay attention to the learning model, and adjusted to the student’s skill thinking on the chemistry material being taught. The conclusion of this research is that discovery model is suitable for students who have formal thinking skill and conventional model is fit for the students that have concrete thinking skill.

  13. Modeling the Explicit Chemistry of Anthropogenic and Biogenic Organic Aerosols

    Energy Technology Data Exchange (ETDEWEB)

    Madronich, Sasha [Univ. Corporation for Atmospheric Research, Boulder, CO (United States)

    2015-12-09

    The atmospheric burden of Secondary Organic Aerosols (SOA) remains one of the most important yet uncertain aspects of the radiative forcing of climate. This grant focused on improving our quantitative understanding of SOA formation and evolution, by developing, applying, and improving a highly detailed model of atmospheric organic chemistry, the Generation of Explicit Chemistry and Kinetics of Organics in the Atmosphere (GECKO-A) model. Eleven (11) publications have resulted from this grant.

  14. Modeling local chemistry in PWR steam generator crevices

    International Nuclear Information System (INIS)

    Millett, P.J.

    1997-01-01

    Over the past two decades steam generator corrosion damage has been a major cost impact to PWR owners. Crevices and occluded regions create thermal-hydraulic conditions where aggressive impurities can become highly concentrated, promoting localized corrosion of the tubing and support structure materials. The type of corrosion varies depending on the local conditions, with stress corrosion cracking being the phenomenon of most current concern. A major goal of the EPRI research in this area has been to develop models of the concentration process and resulting crevice chemistry conditions. These models may then be used to predict crevice chemistry based on knowledge of bulk chemistry, thereby allowing the operator to control corrosion damage. Rigorous deterministic models have not yet been developed; however, empirical approaches have shown promise and are reflected in current versions of the industry-developed secondary water chemistry guidelines

  15. Modeling emissions for three-dimensional atmospheric chemistry transport models.

    Science.gov (United States)

    Matthias, Volker; Arndt, Jan A; Aulinger, Armin; Bieser, Johannes; Denier Van Der Gon, Hugo; Kranenburg, Richard; Kuenen, Jeroen; Neumann, Daniel; Pouliot, George; Quante, Markus

    2018-01-24

    Poor air quality is still a threat for human health in many parts of the world. In order to assess measures for emission reductions and improved air quality, three-dimensional atmospheric chemistry transport modeling systems are used in numerous research institutions and public authorities. These models need accurate emission data in appropriate spatial and temporal resolution as input. This paper reviews the most widely used emission inventories on global and regional scale and looks into the methods used to make the inventory data model ready. Shortcomings of using standard temporal profiles for each emission sector are discussed and new methods to improve the spatio-temporal distribution of the emissions are presented. These methods are often neither top-down nor bottom-up approaches but can be seen as hybrid methods that use detailed information about the emission process to derive spatially varying temporal emission profiles. These profiles are subsequently used to distribute bulk emissions like national totals on appropriate grids. The wide area of natural emissions is also summarized and the calculation methods are described. Almost all types of natural emissions depend on meteorological information, which is why they are highly variable in time and space and frequently calculated within the chemistry transport models themselves. The paper closes with an outlook for new ways to improve model ready emission data, for example by using external databases about road traffic flow or satellite data to determine actual land use or leaf area. In a world where emission patterns change rapidly, it seems appropriate to use new types of statistical and observational data to create detailed emission data sets and keep emission inventories up-to-date. Emission data is probably the most important input for chemistry transport model (CTM) systems. It needs to be provided in high temporal and spatial resolution and on a grid that is in agreement with the CTM grid. Simple

  16. The response of soil solution chemistry in European forests to decreasing acid deposition

    DEFF Research Database (Denmark)

    Johnson, James; Pannatier, Elisabeth Graf; Carnicelli, Stefano

    2018-01-01

    to emissions controls. In this study, we assessed the response of soil solution chemistry in mineral horizons of European forests to these changes. Trends in pH, acid neutralizing capacity (ANC), major ions, total aluminium (Altot) and dissolved organic carbon were determined for the period 1995–2012. Plots...... with at least 10 years of observations from the ICP Forests monitoring network were used. Trends were assessed for the upper mineral soil (10–20 cm, 104 plots) and subsoil (40–80 cm, 162 plots). There was a large decrease in the concentration of sulphate () in soil solution; over a 10‐year period (2000...... over the entire dataset. The response of soil solution acidity was nonuniform. At 10–20 cm, ANC increased in acid‐sensitive soils (base saturation ≤10%) indicating a recovery, but ANC decreased in soils with base saturation >10%. At 40–80 cm, ANC remained unchanged in acid‐sensitive soils (base...

  17. Transport of titanium dioxide nanoparticles in saturated porous media under various solution chemistry conditions

    International Nuclear Information System (INIS)

    Wang Yu; Gao Bin; Morales, Verónica L.; Tian Yuan; Wu Lei; Gao Jie; Bai Wei; Yang Liuyan

    2012-01-01

    Because of its wide applications, nanosized titanium dioxide may become a potential environmental risk to soil and groundwater system. It is therefore important to improve current understanding of the environmental fate and transport of titanium oxides nanoparticles (TONPs). In this work, the effect of solution chemistry (i.e., pH, ionic strength, and natural organic matter (NOM) concentration) on the deposition and transport of TONPs in saturated porous media was examined in detail. Laboratory columns packed with acid-cleaned quartz sand were used in the experiment as porous media. Transport experiments were conducted with various chemistry combinations, including four ionic strengths, three pH levels, and two NOM concentrations. The results showed that TONP mobility increased with increasing solution pH, but decreased with increasing solution ionic strength. It is also found that the presence of NOM in the system enhanced the mobility of TONPs in the saturated porous media. The Derjaguin–Landau–Verwey–Overbeek (DLVO) theory was used to justify the mobility trends observed in the experimental data. Predictions from the theory agreed excellently with the experimental data.

  18. Chemistry in high temperature aqueous solutions application to the power industry

    International Nuclear Information System (INIS)

    Cohen, P.

    1990-01-01

    The power industry utilizes water (aqueous solutions) for two main functions: as a medium for heat transfer and transport and as a thermodynamic working fluid. These functions are performed in systems fabricated from a wide variety of materials, over a wide range of thermal and hydraulic conditions, and at medium temperatures and densities which determine the significant chemical properties. The major chemical interest is in the concentrated solutions derived from the dilute working fluid at selected sites defined by the physical arrangement and temperature and in their consequential effects on heat transfer and corrosion. Examples of these sites for typical fossil fired and nuclear steam generating equipment are described, as well as the extent and limit of the concentration process. The history of steam power plant water chemistry is discussed from the point of view of the chemical processes involved. The period covered is from the 1920s to the present state of the art, which is a major application of the subject of this symposium--chemistry in high temperature aqueous solution

  19. The chemistry of high temperature phosphate solutions in relation to steam generation

    International Nuclear Information System (INIS)

    Broadbent, D.; Lewis, G.G.; Wetton, E.A.M.

    1978-01-01

    The problems associated with the use of phosphate for chemical treatment of the P.W.R. secondary circuit have prompted renewed interest in the physical chemistry of these solutions. Solubility and phase studies have been carried out at 250, 300 and 350 0 C with solutions having sodium to phosphate ratios from 1.0 to above 3.0. A solid phase of ratio about 2.8 exists in equilibrium with a wide range of saturated solution compositions at each temperature. Invariant points at which three phases are in equilibrium have been identified and at the two higher temperatures a region of liquid-liquid immiscibility occurs. Phase diagrams have been constructed for each temperature from which it is possible to predict the compositional changes occurring during the isothermal evaporation process. The corrosivity of these phosphate solutions to a range of steel alloys is being studied, the results reported in the present work, however, are confined to mild steel in the temperature and phosphate composition ranges of the phase studies. The corrosion of mild steel is generally considerably less than in sodium hydroxide solutions of equivalent concentration. The dependence of corrosion rate on sodium and phosphate concentrations in not readily explicable in terms of the solubility and phase studies and it is thought that the solubility of iron in the phosphate solutions is an important rate-determining factor since several complex compounds containing sodium, phosphorus and ferrous iron are present in the corrosion films. (author)

  20. Assessment of a sequential extraction protocol by examining solution chemistry and mineralogical evolution

    Science.gov (United States)

    Maubec, Nicolas; Pauwels, Hélène; Noël, Hervé; Bourrat, Xavier

    2015-04-01

    séquentielles et spéciation des éléments trace métalliques dans les sols naturels. Analyse critique. 7, 179-189. Das, A. K., Chakraborty, R., Cervera, M. L., and Delaguardia, M. (1995). Metal speciation in solid matrices. Talanta, 42. Gomez Ariza, J. L., Giraldez, I., Sanchez-Rodas, D., and Morales, E. (2000). Selectivity assessment of a sequential extraction procedure for metal mobility characterization using model phases. Talanta, 52, 545-554. Hickey, M. G., and Kittrick, J. A. (1984). Chemical partitioning of cadmium, copper, nickel and zinc in soils and sediments containing high-levels of heavy metals. Journal of Environmental Quality, 13, 372-376. La Force, M. J., Fendorf, S., Li, G. C., and Rosenzweig, R. F. (1999). Redistribution of trace elements from contaminated sediments of Lake Coeur d'Alene during oxygenation. Journal of Environmental Quality, 28, 1195-1200. Quevauviller, P., Rauret, G., Muntau, H., Ure, A. M., Rubio, R., Lopezsanchez, J. F., Fiedler, H. D., and Griepink, B. (1994). Evaluation of a sequential extraction procedure for the determination of extractable trace-metal contents in sediments. Fresenius Journal of Analytical Chemistry, 349. Rauret, G. (1998). Extraction procedures for the determination of heavy metals in contaminated soil and sediment. Talanta, 46(3), 449-455. Sterckeman, T., Douay, F., Baize, D., Fourrier, H., Proix, N., and Schvartz, C. (2004). Factors affecting trace element concentrations in soils developed on recent marine deposits from northern France. Applied Geochemistry, 19. Tack, F. M. G., and Verloo, M. G. (1995). Chemical speciation and fraéctination in soil and sediment heavy-metal analysis - a review. International Journal of Environmental Analytical Chemistry, 59, 225-238. Tessier, A., Campbell, P. G. C., and Bisson, M. (1979). Sequential extraction procedure for the speciation of particulate trace-metals. Analytical Chemistry, 51. Van Oort, F., Jongmans, A. G., Lamy, I., Baize, D., and Chevallier, P. (2008

  1. Disciplines, models, and computers: the path to computational quantum chemistry.

    Science.gov (United States)

    Lenhard, Johannes

    2014-12-01

    Many disciplines and scientific fields have undergone a computational turn in the past several decades. This paper analyzes this sort of turn by investigating the case of computational quantum chemistry. The main claim is that the transformation from quantum to computational quantum chemistry involved changes in three dimensions. First, on the side of instrumentation, small computers and a networked infrastructure took over the lead from centralized mainframe architecture. Second, a new conception of computational modeling became feasible and assumed a crucial role. And third, the field of computa- tional quantum chemistry became organized in a market-like fashion and this market is much bigger than the number of quantum theory experts. These claims will be substantiated by an investigation of the so-called density functional theory (DFT), the arguably pivotal theory in the turn to computational quantum chemistry around 1990.

  2. The link between physics and chemistry in track modelling

    International Nuclear Information System (INIS)

    Green, N.J.B.; Bolton, C.E.; Spencer-Smith, R.D.

    1999-01-01

    The physical structure of a radiation track provides the initial conditions for the modelling of radiation chemistry. These initial conditions are not perfectly understood, because there are important gaps between what is provided by a typical track structure model and what is required to start the chemical model. This paper addresses the links between the physics and chemistry of tracks, with the intention of identifying those problems that need to be solved in order to obtain an accurate picture of the initial conditions for the purposes of modelling chemistry. These problems include the reasons for the increased yield of ionisation relative to homolytic bond breaking in comparison with the gas phase. A second area of great importance is the physical behaviour of low-energy electrons in condensed matter (including thermolisation and solvation). Many of these processes are not well understood, but they can have profound effects on the transient chemistry in the track. Several phenomena are discussed, including the short distance between adjacent energy loss events, the molecular nature of the underlying medium, dissociative attachment resonances and the ability of low-energy electrons to excite optically forbidden molecular states. Each of these phenomena has the potential to modify the transient chemistry substantially and must therefore be properly characterised before the physical model of the track can be considered to be complete. (orig.)

  3. Chemistry

    International Nuclear Information System (INIS)

    Ferris, L.M.

    1975-01-01

    The chemical research and development efforts related to the design and ultimate operation of molten-salt breeder reactor systems are concentrated on fuel- and coolant-salt chemistry, including the development of analytical methods for use in these systems. The chemistry of tellurium in fuel salt is being studied to help elucidate the role of this element in the intergranular cracking of Hastelloy N. Studies were continued of the effect of oxygen-containing species on the equilibrium between dissolved UF 3 and dissolved UF 4 , and, in some cases, between the dissolved uranium fluorides and graphite, and the UC 2 . Several aspects of coolant-salt chemistry are under investigation. Hydroxy and oxy compounds that could be formed in molten NaBF 4 are being synthesized and characterized. Studies of the chemistry of chromium (III) compounds in fluoroborate melts were continued as part of a systematic investigation of the corrosion of structural alloys by coolant salt. An in-line voltammetric method for determining U 4+ /U 3+ ratios in fuel salt was tested in a forced-convection loop over a six-month period. (LK)

  4. Effect of wood ash application on soil solution chemistry of tropical acid soils: incubation study.

    Science.gov (United States)

    Nkana, J C Voundi; Demeyer, A; Verloo, M G

    2002-12-01

    The objective of this study was to determine the effect of wood ash application on soil solution composition of three tropical acid soils. Calcium carbonate was used as a reference amendment. Amended soils and control were incubated for 60 days. To assess soluble nutrients, saturation extracts were analysed at 15 days intervals. Wood ash application affects the soil solution chemistry in two ways, as a liming agent and as a supplier of nutrients. As a liming agent, wood ash application induced increases in soil solution pH, Ca, Mg, inorganic C, SO4 and DOC. As a supplier of elements, the increase in the soil solution pH was partly due to ligand exchange between wood ash SO4 and OH- ions. Large increases in concentrations of inorganic C, SO4, Ca and Mg with wood ash relative to lime and especially increases in K reflected the supply of these elements by wood ash. Wood ash application could represent increased availability of nutrients for the plant. However, large concentrations of basic cations, SO4 and NO3 obtained with higher application rates could be a concern because of potential solute transport to surface waters and groundwater. Wood ash must be applied at reasonable rates to avoid any risk for the environment.

  5. Modelling of the local chemistry in stagnant areas in the PWR primary circuit

    International Nuclear Information System (INIS)

    Reid, Rick; Fruzzetti, Keith; Ahluwalia, Al; Summe, Alex; Dame, Cecile; Schmitt, Kyle

    2014-01-01

    MRP-236 demonstrated a correlation between stagnant or low flow conditions and stress corrosion cracking (SCC) of stainless steel components in the PWR primary system. Of the approximately 140 SCC events documented (affecting 15 different components), 83% involved stagnant or low flow conditions that were likely to be associated with chemical environments different from the well mixed bulk coolant. The chemistry in such locations is typically not monitored, and sampling is difficult or impossible. Actions to improve chemistry in regions of low or no coolant flow, such as flushing, cycling of components and imposition of more stringent make up water chemistry controls affect both operational costs and outage schedules. Similarly, design changes to improve flow in affected areas are costly or impracticable. Improving the understanding of the factors controlling chemistry in such areas and development of the capability to predict typical and worst case conditions will allow an informed assessment of procedural actions and/or design changes to improve local chemistry and thereby reduce SCC susceptibility. A project was undertaken to develop a model to predict local chemistry conditions in stagnant locations. The model comprises the iterative application of the EPRI MULTEQ solution chemistry equilibrium code and standard thermodynamic relationships to predict local chemistry conditions considered likely to have been present at the surfaces of components when SCC was initiated. The starting chemistry conditions are based on PWR primary system chemistry from different plant maneuvers (e.g., startup and shutdown conditions). The model was applied to three example components where SCC has occurred in the field. The selected components were: control rod drive mechanism canopy seals; valve drain lines; and reactor vessel o-ring leak-off lines. This paper provides a summary of the model and predicted local chemistry conditions that develop for the three example component as a

  6. A four-dimensional variational chemistry data assimilation scheme for Eulerian chemistry transport modeling

    Science.gov (United States)

    Eibern, Hendrik; Schmidt, Hauke

    1999-08-01

    The inverse problem of data assimilation of tropospheric trace gas observations into an Eulerian chemistry transport model has been solved by the four-dimensional variational technique including chemical reactions, transport, and diffusion. The University of Cologne European Air Pollution Dispersion Chemistry Transport Model 2 with the Regional Acid Deposition Model 2 gas phase mechanism is taken as the basis for developing a full four-dimensional variational data assimilation package, on the basis of the adjoint model version, which includes the adjoint operators of horizontal and vertical advection, implicit vertical diffusion, and the adjoint gas phase mechanism. To assess the potential and limitations of the technique without degrading the impact of nonperfect meteorological analyses and statistically not established error covariance estimates, artificial meteorological data and observations are used. The results are presented on the basis of a suite of experiments, where reduced records of artificial "observations" are provided to the assimilation procedure, while other "data" is retained for performance control of the analysis. The paper demonstrates that the four-dimensional variational technique is applicable for a comprehensive chemistry transport model in terms of computational and storage requirements on advanced parallel platforms. It is further shown that observed species can generally be analyzed, even if the "measurements" have unbiased random errors. More challenging experiments are presented, aiming to tax the skill of the method (1) by restricting available observations mostly to surface ozone observations for a limited assimilation interval of 6 hours and (2) by starting with poorly chosen first guess values. In this first such application to a three-dimensional chemistry transport model, success was also achieved in analyzing not only observed but also chemically closely related unobserved constituents.

  7. Solution chemistry of carbonate minerals and its effects on the flotation of hematite with sodium oleate

    Science.gov (United States)

    Li, Dong; Yin, Wan-zhong; Xue, Ji-wei; Yao, Jin; Fu, Ya-feng; Liu, Qi

    2017-07-01

    The effects of carbonate minerals (dolomite and siderite) on the flotation of hematite using sodium oleate as a collector were investigated through flotation tests, supplemented by dissolution measurements, solution chemistry calculations, zeta-potential measurements, Fourier transform infrared (FTIR) spectroscopic studies, and X-ray photoelectron spectroscopy (XPS) analyses. The results of flotation tests show that the presence of siderite or dolomite reduced the recovery of hematite and that the inhibiting effects of dolomite were stronger. Dissolution measurements, solution chemistry calculations, and flotation tests confirmed that both the cations (Ca2+ and Mg2+) and CO3 2- ions dissolved from dolomite depressed hematite flotation, whereas only the CO3 2- ions dissolved from siderite were responsible for hematite depression. The zeta-potential, FTIR spectroscopic, and XPS analyses indicated that Ca2+, Mg2+, and CO3 2- (HCO3 -) could adsorb onto the hematite surface, thereby hindering the adsorption of sodium oleate, which was the main reason for the inhibiting effects of carbonate minerals on hematite flotation.

  8. High fidelity chemistry and radiation modeling for oxy -- combustion scenarios

    Science.gov (United States)

    Abdul Sater, Hassan A.

    To account for the thermal and chemical effects associated with the high CO2 concentrations in an oxy-combustion atmosphere, several refined gas-phase chemistry and radiative property models have been formulated for laminar to highly turbulent systems. This thesis examines the accuracies of several chemistry and radiative property models employed in computational fluid dynamic (CFD) simulations of laminar to transitional oxy-methane diffusion flames by comparing their predictions against experimental data. Literature review about chemistry and radiation modeling in oxy-combustion atmospheres considered turbulent systems where the predictions are impacted by the interplay and accuracies of the turbulence, radiation and chemistry models. Thus, by considering a laminar system we minimize the impact of turbulence and the uncertainties associated with turbulence models. In the first section of this thesis, an assessment and validation of gray and non-gray formulations of a recently proposed weighted-sum-of-gray gas model in oxy-combustion scenarios was undertaken. Predictions of gas, wall temperatures and flame lengths were in good agreement with experimental measurements. The temperature and flame length predictions were not sensitive to the radiative property model employed. However, there were significant variations between the gray and non-gray model radiant fraction predictions with the variations in general increasing with decrease in Reynolds numbers possibly attributed to shorter flames and steeper temperature gradients. The results of this section confirm that non-gray model predictions of radiative heat fluxes are more accurate than gray model predictions especially at steeper temperature gradients. In the second section, the accuracies of three gas-phase chemistry models were assessed by comparing their predictions against experimental measurements of temperature, species concentrations and flame lengths. The chemistry was modeled employing the Eddy

  9. The complex synthesis and solid state chemistry of ceria-lanthana solid solutions prepared via a hexamethylenetetramine precipitation

    International Nuclear Information System (INIS)

    Fleming, P.G.; Holmes, J.D.; Otway, D.J.; Morris, M.A.

    2011-01-01

    Mixed oxide solid solutions are becoming ever more commercially important across a range of applications. However, their synthesis can be problematical. Here, we show that ceria-lanthana solid solutions can be readily prepared via simple precipitation using hexamethylenetetramine. However, the solution chemistry can be complex, which results in the precipitated particles having a complex structure and morphology. Great care must be taken in both the synthesis and characterisation to quantify the complexity of the product. Even very high heat treatments were not able to produce highly homogeneous materials and X-ray diffractions reveals the non-equilibrium form of particles prepared in this way. Unexpected crystal structures are revealed including a new metastable cubic La 2 O 3 phase. - Graphical abstract: The suggested mechanism for the formation of dual fluorite phase particles, where Step 1 corresponds to room temperature aging, Step 2; heating the solution to 90 deg. C, Step 3; cooling of the solution to room temperature, Step 4; calcination to 500 deg. C, Step 5; calcination to 700 deg. C and Step 6; calcination to 1300 deg. C. The terminology of e.g. La 1-x Ce x (OH) 3 is used to indicate the formation of a mixed oxy-hydroxy participate rather than a definitive assignment of stoichiometry. Similarly, La 1-y Ce y O 2 only implies a mixed solid solution. Highlights: → Mol% of prepared Ce-La oxides did not follow that of reactant mol%. → Complex reaction pathway found to be dependent on metal solution concentrations. → At certain concentrations core shell particles were found to form. → A reaction model was produced based on cationic solubility. → Report lanthana solubility higher than previously reported in CeO 2 .

  10. Molecular Structure of Salt Solutions: A New View of the Interface with Implications for Heterogeneous Atmospheric Chemistry

    Czech Academy of Sciences Publication Activity Database

    Jungwirth, Pavel; Tobias, D. J.

    2001-01-01

    Roč. 105, č. 43 (2001), s. 10468-10472 ISSN 1089-5647 R&D Projects: GA MŠk LN00A032 Institutional research plan: CEZ:AV0Z4040901 Keywords : air-solution interface * salt solutions * molecular dynamics Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.379, year: 2001

  11. Recent studies of uranium and plutonium chemistry in alkaline radioactive waste solutions

    International Nuclear Information System (INIS)

    King, William D.; Wilmarth, William R.; Hobbs, David T.; Edwards, Thomas B.

    2008-01-01

    Solubility studies of uranium and plutonium in a caustic, radioactive Savannah River Site tank waste solution revealed the existence of uranium supersaturation in the as-received sample. Comparison of the results to predictions generated from previously published models for solubility in these waste types revealed that the U model poorly predicts solubility while Pu model predictions are quite consistent with experimental observations. Separate studies using simulated Savannah River Site evaporator feed solution revealed that the known formation of sodium aluminosilicate solids in waste evaporators can promote rapid precipitation of uranium from supersaturated solutions

  12. On the use of mass-conserving wind fields in chemistry-transport models

    Directory of Open Access Journals (Sweden)

    B. Bregman

    2003-01-01

    Full Text Available A new method has been developed that provides mass-conserving wind fields for global chemistry-transport models. In previous global Eulerian modeling studies a mass-imbalance was found between the model mass transport and the surface pressure tendencies. Several methods have been suggested to correct for this imbalance, but so far no satisfactory solution has been found. Our new method solves these problems by using the wind fields in a spherical harmonical form (divergence and vorticity by mimicing the physics of the weather forecast model as closely as possible. A 3-D chemistry-transport model was used to show that the calculated ozone fields with the new processing method agree remarkably better with ozone observations in the upper troposphere and lower stratosphere. In addition, the calculated age of air in the lower stratosphere show better agreement with observations, although the air remains still too young in the extra-tropical stratosphere.

  13. Chemistry

    International Nuclear Information System (INIS)

    Ferris, L.M.

    1976-01-01

    Research progress is reported in programs on fuel-salt chemistry, properties of compounds in the Li--Te system, Te spectroscopy UF 4 --H equilibria, porous electrode studies of molten salts, fuel salt-coolant salt reactions, thermodynamic properties of transition-metal fluorides, and properties of sodium fluoroborate. Developmental work on analytical methods is summarized including in-line analysis of molten MSBR fuel, analysis of coolant-salts for tritium, analysis of molten LiF--BeF 2 --ThF 4 for Fe and analysis of LiF--BeF--ThF 4 for Te

  14. An abstraction layer for efficient memory management of tabulated chemistry and flamelet solutions

    Science.gov (United States)

    Weise, Steffen; Messig, Danny; Meyer, Bernd; Hasse, Christian

    2013-06-01

    A large number of methods for simulating reactive flows exist, some of them, for example, directly use detailed chemical kinetics or use precomputed and tabulated flame solutions. Both approaches couple the research fields computational fluid dynamics and chemistry tightly together using either an online or offline approach to solve the chemistry domain. The offline approach usually involves a method of generating databases or so-called Lookup-Tables (LUTs). As these LUTs are extended to not only contain material properties but interactions between chemistry and turbulent flow, the number of parameters and thus dimensions increases. Given a reasonable discretisation, file sizes can increase drastically. The main goal of this work is to provide methods that handle large database files efficiently. A Memory Abstraction Layer (MAL) has been developed that handles requested LUT entries efficiently by splitting the database file into several smaller blocks. It keeps the total memory usage at a minimum using thin allocation methods and compression to minimise filesystem operations. The MAL has been evaluated using three different test cases. The first rather generic one is a sequential reading operation on an LUT to evaluate the runtime behaviour as well as the memory consumption of the MAL. The second test case is a simulation of a non-premixed turbulent flame, the so-called HM1 flame, which is a well-known test case in the turbulent combustion community. The third test case is a simulation of a non-premixed laminar flame as described by McEnally in 1996 and Bennett in 2000. Using the previously developed solver 'flameletFoam' in conjunction with the MAL, memory consumption and the performance penalty introduced were studied. The total memory used while running a parallel simulation was reduced significantly while the CPU time overhead associated with the MAL remained low.

  15. College Chemistry Students' Mental Models of Acids and Acid Strength

    Science.gov (United States)

    McClary, LaKeisha; Talanquer, Vicente

    2011-01-01

    The central goal of this study was to characterize the mental models of acids and acid strength expressed by advanced college chemistry students when engaged in prediction, explanation, and justification tasks that asked them to rank chemical compounds based on their relative acid strength. For that purpose we completed a qualitative research…

  16. Solving vertical transport and chemistry in air pollution models

    NARCIS (Netherlands)

    Berkvens, P.J.F.; Bochev, M.A.; Krol, M.C.; Peters, W.; Verwer, J.G.; Chock, David P.; Carmichael, Gregory R.; Brick, Patricia

    2002-01-01

    For the time integration of stiff transport-chemistry problems from air pollution modelling, standard ODE solvers are not feasible due to the large number of species and the 3D nature. The popular alternative, standard operator splitting, introduces artificial transients for short-lived species.

  17. Solving Vertical Transport and Chemistry in Air Pollution Models

    NARCIS (Netherlands)

    Berkvens, P.J.F.; Bochev, M.A.; Verwer, J.G.; Krol, M.C.; Peters, W.

    For the time integration of stiff transport-chemistry problems from air pollution modelling, standard ODE solvers are not feasible due to the large number of species and the 3D nature. The popular alternative, standard operator splitting, introduces artificial transients for short-lived species.

  18. A coordination chemistry approach for modeling trace element adsorption

    International Nuclear Information System (INIS)

    Bourg, A.C.M.

    1986-01-01

    The traditional distribution coefficient, Kd, is highly dependent on the water chemistry and the surface properties of the geological system being studied and is therefore quite inappropriate for use in predictive models. Adsorption, one of the many processes included in Kd values, is described here using a coordination chemistry approach. The concept of adsorption of cationic trace elements by solid hydrous oxides can be applied to natural solids. The adsorption process is thus understood in terms of a classical complexation leading to the formation of surface (heterogeneous) ligands. Applications of this concept to some freshwater, estuarine and marine environments are discussed. (author)

  19. Modelling porewater chemistry in hydrated Portland cement

    International Nuclear Information System (INIS)

    Berner, U.R.

    1987-01-01

    Extensive employment of concrete is foreseen in radioactive waste repositories. A prerequisite for modelling the interactions between concrete and formation waters is characterization of the concrete system. Available experimental data from high pressure squeezing of cement pore-water indicate that, besides the high pH due to alkali hydroxide dissolution, cement composition itself influences the solubility determining solid phases. A model which simulates the hydration of Portland cement assuming complete hydration of the main clinker minerals is presented. The model also includes parameters describing the reactions between the cement and blending agents. Comparison with measured pore-water data generally gives a consistent picture and, as expected, the model gives correct predictions for pure Portland cements. For blended cements, the required additional parameters can, to some extent, be derived from pore-water analysis. 14 references, 1 figure, 4 tables

  20. The GEOS Chemistry Climate Model: Comparisons to Satellite Data

    Science.gov (United States)

    Stolarski, R. S.; Douglass, A. R.

    2008-05-01

    The Goddard Earth Observing System Chemistry Climate Model (GEOS CCM) has been developed by combining the atmospheric chemistry and transport modules developed over the years at Goddard and the GEOS general circulation model, also developed at Goddard. We will compare model simulations of ozone, and the minor constituents that affect ozone, for the period around 1980 with newly released revised data from the Limb Infrared Monitor of the Stratosphere (LIMS) instrument on Nimbus 4. We will also compare model simulations for the period of the early 2000s with the data from the Microwave Limb Sounder (MLS) and the High Resolution Dynamic Limb Sounder (HRDLS) on the Aura satellite. We will use these comparisons to examine the performance of the model for the present atmosphere and for the change that has occurred during the last 2 decades of ozone loss due to chlorine and bromine compounds released from chlorofluorocarbons and halons.

  1. Effects of feed solution chemistry on low pressure reverse osmosis filtration of cesium and strontium

    Energy Technology Data Exchange (ETDEWEB)

    Ding, Shiyuan, E-mail: dingshiyuan@bnu.edu.cn [State Key Laboratory of Water Environment Simulation, School of Environment, Beijing Normal University, No. 19, Xinjiekouwai Street, Haidian District, Beijing 100875 (China); Yang, Yu, E-mail: yangyu@bnu.edu.cn [State Key Laboratory of Water Environment Simulation, School of Environment, Beijing Normal University, No. 19, Xinjiekouwai Street, Haidian District, Beijing 100875 (China); Huang, Haiou, E-mail: huanghaiou@bnu.edu.cn [State Key Laboratory of Water Environment Simulation, School of Environment, Beijing Normal University, No. 19, Xinjiekouwai Street, Haidian District, Beijing 100875 (China); Liu, Hengchen, E-mail: 799599501@qq.com [State Key Laboratory of Water Environment Simulation, School of Environment, Beijing Normal University, No. 19, Xinjiekouwai Street, Haidian District, Beijing 100875 (China); Hou, Li-an, E-mail: houlian678@hotmail.com [State Key Laboratory of Water Environment Simulation, School of Environment, Beijing Normal University, No. 19, Xinjiekouwai Street, Haidian District, Beijing 100875 (China); Xi’an High-Tech Institute, No. 2, Tongxin Street, Baqiao District, Xi’an 710025 (China)

    2015-08-30

    Highlights: • A low pressure spiral wound RO membrane can reject Cs and Sr efficiently. • The rejection of Cs and Sr is dependent on feed pH and co-existing ions. • Donnan exclusion and electrostatic interaction govern the rejection of Cs and Sr. • The differences of filtration mechanism were influenced by the size of ions. • Sr could strengthen the irreversible membrane fouling resistance with HA. - Abstract: The objective of this study was to identify the removal mechanisms of radionuclides by reverse osmosis (RO) membranes under conditions relevant to full-scale water treatment. For this purpose, the effects of feed solution chemistry on the removal of Cs and Sr by a low pressure RO system was investigated by systematically varying membrane surface charge, ionic composition, and organic matter concentrations. The results showed that the effects of solution chemistry on the filtration of Cs and Sr were related to their hydrated ionic radius, resulting in the predominance of the Donnan’s effect and electrostatic interactions, respectively. Consequently, the rejection of Cs increased more pronouncedly than Sr with the increases of feed concentration. Due to the Donnan’s effect, different anions decreased the rejection of Cs to different extents in accordance to the order of anions’ radii as SO{sub 4}{sup 2−} > Cl{sup −} > NO{sub 3}{sup −} > F{sup −}. The variations in Sr rejection were influenced by the electrostatic interactions between Sr{sup 2+} and the membrane. In addition, humic acid (HA) lowered the rejection of Cs and caused significant membrane flux decline, but did not change the rejection of Sr. Sr also aggravated HA fouling of the membrane.

  2. Influence of solution chemistry on the boron content in inorganic calcite grown in artificial seawater

    Science.gov (United States)

    Uchikawa, Joji; Harper, Dustin T.; Penman, Donald E.; Zachos, James C.; Zeebe, Richard E.

    2017-12-01

    The ratio of boron to calcium (B/Ca) in marine biogenic carbonates has been proposed as a proxy for properties of seawater carbonate chemistry. Applying this proxy to planktic foraminifera residing in the surface seawater largely in equilibrium with the atmosphere may provide a valuable handle on past atmospheric CO2 concentrations. However, precise controls on B/Ca in planktic foraminifera remain enigmatic because it has been shown to depend on multiple physicochemical seawater properties. To help establish a firm inorganic basis for interpreting the B/Ca records, we examined the effect of a suite of chemical parameters ([Ca2+], pH, [DIC], salinity and [PO43-]) on B/Ca in inorganic calcite precipitated in artificial seawater. These parameters were primarily varied individually while keeping all others constant, but we also tested the influence of pH and [DIC] at a constant calcite precipitation rate (R) by concurrent [Ca2+] adjustments. In the simple [Ca2+], pH and [DIC] experiments, both R and B/Ca increased with these parameters. In the pH-[Ca2+] and [DIC]-[Ca2+] experiments at constant R, on the other hand, B/Ca was invariant at different pH and decreased with [DIC], respectively. These patterns agree with the behavior of solution [BTotal/DIC] ratio such that, at a fixed [BTotal], it is independent of pH but decreases with [DIC]. Based on these results, R and [BTotal/DIC] ratio appear to be the primary controls on B/Ca in inorganic calcite, suggesting that both B(OH)4- and B(OH)3 are possibly involved in B incorporation. Moreover, B/Ca modestly increased with salinity and [PO43-]. Inorganic calcite precipitated at higher R and in the presence of oxyanions such as SO42- and PO43- in growth solutions often undergoes surface roughening due to formation of crystallographic defects, vacancies and, occasionally, amorphous/hydrous CaCO3. These non-lattice sites may provide additional space for B, particularly B(OH)3. Consequently, besides the macroscopic influence of

  3. Beyond temperature: Clumped isotope signatures in dissolved inorganic carbon species and the influence of solution chemistry on carbonate mineral composition

    Science.gov (United States)

    Tripati, Aradhna K.; Hill, Pamela S.; Eagle, Robert A.; Mosenfelder, Jed L.; Tang, Jianwu; Schauble, Edwin A.; Eiler, John M.; Zeebe, Richard E.; Uchikawa, Joji; Coplen, Tyler B.; Ries, Justin B.; Henry, Drew

    2015-01-01

    “Clumped-isotope” thermometry is an emerging tool to probe the temperature history of surface and subsurface environments based on measurements of the proportion of 13C and 18O isotopes bound to each other within carbonate minerals in 13C18O16O22- groups (heavy isotope “clumps”). Although most clumped isotope geothermometry implicitly presumes carbonate crystals have attained lattice equilibrium (i.e., thermodynamic equilibrium for a mineral, which is independent of solution chemistry), several factors other than temperature, including dissolved inorganic carbon (DIC) speciation may influence mineral isotopic signatures. Therefore we used a combination of approaches to understand the potential influence of different variables on the clumped isotope (and oxygen isotope) composition of minerals.We conducted witherite precipitation experiments at a single temperature and at varied pH to empirically determine 13C-18O bond ordering (Δ47) and δ18O of CO32- and HCO3- molecules at a 25 °C equilibrium. Ab initio cluster models based on density functional theory were used to predict equilibrium 13C-18O bond abundances and δ18O of different DIC species and minerals as a function of temperature. Experiments and theory indicate Δ47 and δ18O compositions of CO32- and HCO3- ions are significantly different from each other. Experiments constrain the Δ47-δ18O slope for a pH effect (0.011 ± 0.001; 12 ⩾ pH ⩾ 7). Rapidly-growing temperate corals exhibit disequilibrium mineral isotopic signatures with a Δ47-δ18O slope of 0.011 ± 0.003, consistent with a pH effect.Our theoretical calculations for carbonate minerals indicate equilibrium lattice calcite values for Δ47 and δ18O are intermediate between HCO3− and CO32−. We analyzed synthetic calcites grown at temperatures ranging from 0.5 to 50 °C with and without the enzyme carbonic anhydrase present. This enzyme catalyzes oxygen isotopic exchange between DIC species and is present in many

  4. Beyond temperature: Clumped isotope signatures in dissolved inorganic carbon species and the influence of solution chemistry on carbonate mineral composition

    Science.gov (United States)

    Tripati, Aradhna K.; Hill, Pamela S.; Eagle, Robert A.; Mosenfelder, Jed L.; Tang, Jianwu; Schauble, Edwin A.; Eiler, John M.; Zeebe, Richard E.; Uchikawa, Joji; Coplen, Tyler B.; Ries, Justin B.; Henry, Drew

    2015-10-01

    ;Clumped-isotope; thermometry is an emerging tool to probe the temperature history of surface and subsurface environments based on measurements of the proportion of 13C and 18O isotopes bound to each other within carbonate minerals in 13C18O16O22- groups (heavy isotope ;clumps;). Although most clumped isotope geothermometry implicitly presumes carbonate crystals have attained lattice equilibrium (i.e., thermodynamic equilibrium for a mineral, which is independent of solution chemistry), several factors other than temperature, including dissolved inorganic carbon (DIC) speciation may influence mineral isotopic signatures. Therefore we used a combination of approaches to understand the potential influence of different variables on the clumped isotope (and oxygen isotope) composition of minerals. We conducted witherite precipitation experiments at a single temperature and at varied pH to empirically determine 13C-18O bond ordering (Δ47) and δ18O of CO32- and HCO3- molecules at a 25 °C equilibrium. Ab initio cluster models based on density functional theory were used to predict equilibrium 13C-18O bond abundances and δ18O of different DIC species and minerals as a function of temperature. Experiments and theory indicate Δ47 and δ18O compositions of CO32- and HCO3- ions are significantly different from each other. Experiments constrain the Δ47-δ18O slope for a pH effect (0.011 ± 0.001; 12 ⩾ pH ⩾ 7). Rapidly-growing temperate corals exhibit disequilibrium mineral isotopic signatures with a Δ47-δ18O slope of 0.011 ± 0.003, consistent with a pH effect. Our theoretical calculations for carbonate minerals indicate equilibrium lattice calcite values for Δ47 and δ18O are intermediate between HCO3- and CO32-. We analyzed synthetic calcites grown at temperatures ranging from 0.5 to 50 °C with and without the enzyme carbonic anhydrase present. This enzyme catalyzes oxygen isotopic exchange between DIC species and is present in many natural systems. The two

  5. Calibration of a Chemistry Test Using the Rasch Model

    Directory of Open Access Journals (Sweden)

    Nancy Coromoto Martín Guaregua

    2011-11-01

    Full Text Available The Rasch model was used to calibrate a general chemistry test for the purpose of analyzing the advantages and information the model provides. The sample was composed of 219 college freshmen. Of the 12 questions used, good fit was achieved in 10. The evaluation shows that although there are items of variable difficulty, there are gaps on the scale; in order to make the test complete, it will be necessary to design new items to fill in these gaps.

  6. Using Transport Diagnostics to Understand Chemistry Climate Model Ozone Simulations

    Science.gov (United States)

    Strahan, S. E.; Douglass, A. R.; Stolarski, R. S.; Akiyoshi, H.; Bekki, S.; Braesicke, P.; Butchart, N.; Chipperfield, M. P.; Cugnet, D.; Dhomse, S.; hide

    2010-01-01

    We demonstrate how observations of N2O and mean age in the tropical and midlatitude lower stratosphere (LS) can be used to identify realistic transport in models. The results are applied to 15 Chemistry Climate Models (CCMs) participating in the 2010 WMO assessment. Comparison of the observed and simulated N2O/mean age relationship identifies models with fast or slow circulations and reveals details of model ascent and tropical isolation. The use of this process-oriented N2O/mean age diagnostic identifies models with compensating transport deficiencies that produce fortuitous agreement with mean age. We compare the diagnosed model transport behavior with a model's ability to produce realistic LS O3 profiles in the tropics and midlatitudes. Models with the greatest tropical transport problems show the poorest agreement with observations. Models with the most realistic LS transport agree more closely with LS observations and each other. We incorporate the results of the chemistry evaluations in the SPARC CCMVal Report (2010) to explain the range of CCM predictions for the return-to-1980 dates for global (60 S-60 N) and Antarctic column ozone. Later (earlier) Antarctic return dates are generally correlated to higher (lower) vortex Cl(sub y) levels in the LS, and vortex Cl(sub y) is generally correlated with the model's circulation although model Cl(sub y) chemistry or Cl(sub y) conservation can have a significant effect. In both regions, models that have good LS transport produce a smaller range of predictions for the return-to-1980 ozone values. This study suggests that the current range of predicted return dates is unnecessarily large due to identifiable model transport deficiencies.

  7. Quantifying atmospheric transport, chemistry, and mixing using a new trajectory-box model and a global atmospheric-chemistry GCM

    Directory of Open Access Journals (Sweden)

    H. Riede

    2009-12-01

    Full Text Available We present a novel method for the quantification of transport, chemistry, and mixing along atmospheric trajectories based on a consistent model hierarchy. The hierarchy consists of the new atmospheric-chemistry trajectory-box model CAABA/MJT and the three-dimensional (3-D global ECHAM/MESSy atmospheric-chemistry (EMAC general circulation model. CAABA/MJT employs the atmospheric box model CAABA in a configuration using the atmospheric-chemistry submodel MECCA (M, the photochemistry submodel JVAL (J, and the new trajectory submodel TRAJECT (T, to simulate chemistry along atmospheric trajectories, which are provided offline. With the same chemistry submodels coupled to the 3-D EMAC model and consistent initial conditions and physical parameters, a unique consistency between the two models is achieved. Since only mixing processes within the 3-D model are excluded from the model consistency, comparisons of results from the two models allow to separate and quantify contributions of transport, chemistry, and mixing along the trajectory pathways. Consistency of transport between the trajectory-box model CAABA/MJT and the 3-D EMAC model is achieved via calculation of kinematic trajectories based on 3-D wind fields from EMAC using the trajectory model LAGRANTO. The combination of the trajectory-box model CAABA/MJT and the trajectory model LAGRANTO can be considered as a Lagrangian chemistry-transport model (CTM moving isolated air parcels. The procedure for obtaining the necessary statistical basis for the quantification method is described as well as the comprehensive diagnostics with respect to chemistry.

    The quantification method presented here allows to investigate the characteristics of transport, chemistry, and mixing in a grid-based 3-D model. The analysis of chemical processes within the trajectory-box model CAABA/MJT is easily extendable to include, for example, the impact of different transport pathways or of mixing processes onto

  8. Effects of wood ash on soil solution and chemistry of leaves in a beech stand

    International Nuclear Information System (INIS)

    Tothova, Slavka

    2005-01-01

    The short-term effects of wood ash fertilization on chemistry of soil solution and leaves were investigated in 4-year-old beech stand (Fagus sylvatica L.) on dystric cambisol in Central Spis. Four plots - the control plot and three plots with different ash treatments (different dose, date and method of application) were established. Plate lysimeters were installed under the upper layer of soil in depth 2 cm and 20 cm on the control plot and plot P1 with addition of wood ash 5 t/ha on the whole surface. Soil solution was collected in May - October 2002 every two weeks. Composite samples, which represent a one - month period, were analysed for pH, K, Ca, Mg, and NO 3 - . The leaves were collected 4 or 10 months after the treatment and analysed on Ca, K, Mg, P, S, N and heavy metals Cd, Pb, Cr and Hg. In the ash treatment the content of macronutrient increased (mainly K, Ca). Addition of ash did not increase of the content heavy metal in leaves

  9. Multi-Scale Modeling of the Gamma Radiolysis of Nitrate Solutions.

    Science.gov (United States)

    Horne, Gregory P; Donoclift, Thomas A; Sims, Howard E; Orr, Robin M; Pimblott, Simon M

    2016-11-17

    A multiscale modeling approach has been developed for the extended time scale long-term radiolysis of aqueous systems. The approach uses a combination of stochastic track structure and track chemistry as well as deterministic homogeneous chemistry techniques and involves four key stages: radiation track structure simulation, the subsequent physicochemical processes, nonhomogeneous diffusion-reaction kinetic evolution, and homogeneous bulk chemistry modeling. The first three components model the physical and chemical evolution of an isolated radiation chemical track and provide radiolysis yields, within the extremely low dose isolated track paradigm, as the input parameters for a bulk deterministic chemistry model. This approach to radiation chemical modeling has been tested by comparison with the experimentally observed yield of nitrite from the gamma radiolysis of sodium nitrate solutions. This is a complex radiation chemical system which is strongly dependent on secondary reaction processes. The concentration of nitrite is not just dependent upon the evolution of radiation track chemistry and the scavenging of the hydrated electron and its precursors but also on the subsequent reactions of the products of these scavenging reactions with other water radiolysis products. Without the inclusion of intratrack chemistry, the deterministic component of the multiscale model is unable to correctly predict experimental data, highlighting the importance of intratrack radiation chemistry in the chemical evolution of the irradiated system.

  10. Dynamic-chemistry-aerosol modelling interaction: the ESCOMPTE 2001 experiment

    International Nuclear Information System (INIS)

    Cousin, F.

    2004-09-01

    After most pollution studies independently devoted to gases and aerosols, there now appears an urgent need to consider their interactions. In this view, an aerosol module has been implemented in the Meso-NH-C model to simulate two IOPs documented during the ESCOMPTE campaign which took place in the Marseille/Fos-Berre region in June-July 2001. First, modelled dynamic parameters (winds, temperatures, boundary layer thickness) and gaseous chemistry have been validated with measurements issued from the exhaustive ESCOMPTE database. Sensitivity analysis have also been performed using different gaseous emission inventories at various resolution. These simulations have illustrated the deep impact of both synoptic and local dynamics on observed ozone concentrations on June 24 (IOP2b) in the ESCOMPTE domain. Afterwards, the ORISAM aerosol module has been introduced into the Meso-NH-C model. Dynamics, gaseous chemistry and aerosol processes have thus been coupled on-line. The particulate pollution episode on June 24 (IOP2b) has been characterised through a satisfactory comparison, specially from sub-micron particles, between modelling and measurements at different representative stations in the domain. This study, with validation of the particulate emission inventory has also highlighted the need for future improvements, such as further characterisation of organic and inorganic aerosol species and consideration of coarse particles. Aerosol impact on gaseous chemistry has been preliminary approached in view of future development and modification to be given to the Meso-NH-C model. (author)

  11. Pseudoclassical fermionic model and classical solutions

    International Nuclear Information System (INIS)

    Smailagic, A.

    1981-08-01

    We study classical limit of fermionic fields seen as Grassmann variables and deduce the proper quantization prescription using Dirac's method for constrained systems and investigate quantum meaning of classical solutions for the Thirring model. (author)

  12. Modeling UTLS water vapor: Transport/Chemistry interactions

    International Nuclear Information System (INIS)

    Gulstad, Line

    2005-01-01

    This thesis was initially meant to be a study on the impact on chemistry and climate from UTLS water vapor. However, the complexity of the UTLS water vapor and its recent changes turned out to be a challenge by it self. In the light of this, the overall motivation for the thesis became to study the processes controlling UTLS water vapor and its changes. Water vapor is the most important greenhouse gas, involved in important climate feedback loops. Thus, a good understanding of the chemical and dynamical behavior of water vapor in the atmosphere is crucial for understanding the climate changes in the last century. Additionally, parts of the work was motivated by the development of a coupled climate chemistry model based on the CAM3 model coupled with the Chemical Transport Model Oslo CTM2. The future work will be concentrated on the UTLS water vapor impact on chemistry and climate. We are currently studying long term trends in UTLS water vapor, focusing on identification of the different processes involved in the determination of such trends. The study is based on natural as well as anthropogenic climate forcings. The ongoing work on the development of a coupled climate chemistry model will continue within our group, in collaboration with Prof. Wei-Chyung Wang at the State University of New York, Albany. Valuable contacts with observational groups are established during the work on this thesis. These collaborations will be continued focusing on continuous model validation, as well as identification of trends and new features in UTLS water vapor, and other tracers in this region. (Author)

  13. Chemistry

    International Nuclear Information System (INIS)

    Ferris, L.M.

    1975-01-01

    Research and development activities dealing with the chemical problems related to design and ultimate operation of molten-salt reactor systems are described. An experimental test stand was constructed to expose metallurgical test specimens to Te 2 vapor at defined temperatures and deposition rates. To better define the chemistry of fluoroborate coolant, several aspects are being investigated. The behavior of hydroxy and oxy compounds in molten NaBF 4 is being investigated to define reactions and compounds that may be involved in corrosion and/or could be involved in methods for trapping tritium. Two corrosion products of Hastelloy N, Na 3 CrF 6 and Na 5 Cr 3 F 14 , were identified from fluoroborate systems. The evaluation of fluoroborate and alternate coolants continued. Research on the behavior of hydrogen and its isotopes is summarized. The solubilities of hydrogen, deuterium, and helium in Li 2 BeF 4 are very low. The sorption of tritium on graphite was found to be significant (a few milligrams of tritium per kilogram of graphite), possibly providing a means of sequestering a portion of the tritium produced. Development of analytical methods continued with emphasis on voltammetric and spectrophotometric techniques for the in-line analysis of corrosion products such as Fe 2+ and Cr 3+ and the determination of the U 3+ /U 4+ ratio in MSBR fuel salt. Similar studies were conducted with the NaBF 4 --NaF coolant salt. Information developed during the previous operation of the CSTF has been assessed and used to formulate plans for evaluation of in-line analytical methods in future CSTF operations. Electroanalytical and spectrophotometric research suggests that an electroactive protonic species is present in molten NaBF 4 --NaF, and that this species rapidly equilibrates with a volatile proton-containing species. Data obtained from the CSTF indicated that tritium was concentrated in the volatile species. (JGB)

  14. Transport of E. coli D21g with runoff water under different solution chemistry conditions and surface slopes

    Science.gov (United States)

    Tracer and indicator microbe runoff experiments were conducted to investigate the influence of solution chemistry on the transport, retention, and release of Escherichia coli D21g. Experiments were conducted in a chamber (2.25 m long, 0.15 m wide, and 0.16 m high) packed with ultrapure quartz sand (...

  15. Soil solution chemistry and element fluxes in three European heathlands and their responses to warming and drought

    DEFF Research Database (Denmark)

    Schmidt, I.K.; Tietema, A.; Williams, D.

    2004-01-01

    Soil water chemistry and element budgets were studied at three northwestern European Calluna vulgaris heathland sites in Denmark (DK), The Netherlands (NL), and Wales (UK). Responses to experimental nighttime warming and early summer drought were followed during a two-year period. Soil solution...

  16. Coupled effects of solution chemistry and hydrodynamics on the mobility and transport of quantum dot nanomaterials in the Vadose Zone

    Science.gov (United States)

    To investigate the coupled effects of solution chemistry and vadose zone processes on the mobility of quantum dot (QD) nanoparticles, laboratory scale transport experiments were performed. The complex coupled effects of ionic strength, size of QD aggregates, surface tension, contact angle, infiltrat...

  17. Modelling stratospheric chemistry in a global three-dimensional chemical transport model

    Energy Technology Data Exchange (ETDEWEB)

    Rummukainen, M [Finnish Meteorological Inst., Sodankylae (Finland). Sodankylae Observatory

    1996-12-31

    Numerical modelling of atmospheric chemistry aims to increase the understanding of the characteristics, the behavior and the evolution of atmospheric composition. These topics are of utmost importance in the study of climate change. The multitude of gases and particulates making up the atmosphere and the complicated interactions between them affect radiation transfer, atmospheric dynamics, and the impacts of anthropogenic and natural emissions. Chemical processes are fundamental factors in global warming, ozone depletion and atmospheric pollution problems in general. Much of the prevailing work on modelling stratospheric chemistry has so far been done with 1- and 2-dimensional models. Carrying an extensive chemistry parameterisation in a model with high spatial and temporal resolution is computationally heavy. Today, computers are becoming powerful enough to allow going over to 3-dimensional models. In order to concentrate on the chemistry, many Chemical Transport Models (CTM) are still run off-line, i.e. with precalculated and archived meteorology and radiation. In chemistry simulations, the archived values drive the model forward in time, without interacting with the chemical evolution. This is an approach that has been adopted in stratospheric chemistry modelling studies at the Finnish Meteorological Institute. In collaboration with the University of Oslo, a development project was initiated in 1993 to prepare a stratospheric chemistry parameterisation, fit for global 3-dimensional modelling. This article presents the parameterisation approach. Selected results are shown from basic photochemical simulations

  18. Modelling stratospheric chemistry in a global three-dimensional chemical transport model

    Energy Technology Data Exchange (ETDEWEB)

    Rummukainen, M. [Finnish Meteorological Inst., Sodankylae (Finland). Sodankylae Observatory

    1995-12-31

    Numerical modelling of atmospheric chemistry aims to increase the understanding of the characteristics, the behavior and the evolution of atmospheric composition. These topics are of utmost importance in the study of climate change. The multitude of gases and particulates making up the atmosphere and the complicated interactions between them affect radiation transfer, atmospheric dynamics, and the impacts of anthropogenic and natural emissions. Chemical processes are fundamental factors in global warming, ozone depletion and atmospheric pollution problems in general. Much of the prevailing work on modelling stratospheric chemistry has so far been done with 1- and 2-dimensional models. Carrying an extensive chemistry parameterisation in a model with high spatial and temporal resolution is computationally heavy. Today, computers are becoming powerful enough to allow going over to 3-dimensional models. In order to concentrate on the chemistry, many Chemical Transport Models (CTM) are still run off-line, i.e. with precalculated and archived meteorology and radiation. In chemistry simulations, the archived values drive the model forward in time, without interacting with the chemical evolution. This is an approach that has been adopted in stratospheric chemistry modelling studies at the Finnish Meteorological Institute. In collaboration with the University of Oslo, a development project was initiated in 1993 to prepare a stratospheric chemistry parameterisation, fit for global 3-dimensional modelling. This article presents the parameterisation approach. Selected results are shown from basic photochemical simulations

  19. The quantum Rabi model: solution and dynamics

    International Nuclear Information System (INIS)

    Xie, Qiongtao; Zhong, Honghua; Lee, Chaohong; Batchelor, Murray T

    2017-01-01

    This article presents a review of recent developments on various aspects of the quantum Rabi model. Particular emphasis is given on the exact analytic solution obtained in terms of confluent Heun functions. The analytic solutions for various generalisations of the quantum Rabi model are also discussed. Results are also reviewed on the level statistics and the dynamics of the quantum Rabi model. The article concludes with an introductory overview of several experimental realisations of the quantum Rabi model. An outlook towards future developments is also given. (topical review)

  20. MIANN models in medicinal, physical and organic chemistry.

    Science.gov (United States)

    González-Díaz, Humberto; Arrasate, Sonia; Sotomayor, Nuria; Lete, Esther; Munteanu, Cristian R; Pazos, Alejandro; Besada-Porto, Lina; Ruso, Juan M

    2013-01-01

    Reducing costs in terms of time, animal sacrifice, and material resources with computational methods has become a promising goal in Medicinal, Biological, Physical and Organic Chemistry. There are many computational techniques that can be used in this sense. In any case, almost all these methods focus on few fundamental aspects including: type (1) methods to quantify the molecular structure, type (2) methods to link the structure with the biological activity, and others. In particular, MARCH-INSIDE (MI), acronym for Markov Chain Invariants for Networks Simulation and Design, is a well-known method for QSAR analysis useful in step (1). In addition, the bio-inspired Artificial-Intelligence (AI) algorithms called Artificial Neural Networks (ANNs) are among the most powerful type (2) methods. We can combine MI with ANNs in order to seek QSAR models, a strategy which is called herein MIANN (MI & ANN models). One of the first applications of the MIANN strategy was in the development of new QSAR models for drug discovery. MIANN strategy has been expanded to the QSAR study of proteins, protein-drug interactions, and protein-protein interaction networks. In this paper, we review for the first time many interesting aspects of the MIANN strategy including theoretical basis, implementation in web servers, and examples of applications in Medicinal and Biological chemistry. We also report new applications of the MIANN strategy in Medicinal chemistry and the first examples in Physical and Organic Chemistry, as well. In so doing, we developed new MIANN models for several self-assembly physicochemical properties of surfactants and large reaction networks in organic synthesis. In some of the new examples we also present experimental results which were not published up to date.

  1. The global change research center atmospheric chemistry model

    Energy Technology Data Exchange (ETDEWEB)

    Moraes, Jr., Francis Perry [Oregon Graduate Inst. of Science and Technology, Portland, OR (United States)

    1995-01-01

    This work outlines the development of a new model of the chemistry of the natural atmosphere. The model is 2.5-dimensional, having spatial coordinates height, latitude, and, the half-dimension, land and ocean. The model spans both the troposphere and stratosphere, although the troposphere is emphasized and the stratosphere is simple and incomplete. The chemistry in the model includes the Ox, HOx, NOx, and methane cycles in a highly modular fashion which allows model users great flexibility in selecting simulation parameters. A detailed modeled sensitivity analysis is also presented. A key aspect of the model is its inclusion of clouds. The model uses current understanding of the distribution and optical thickness of clouds to determine the true radiation distribution in the atmosphere. As a result, detailed studies of the radiative effects of clouds on the distribution of both oxidant concentrations and trace gas removal are possible. This work presents a beginning of this study with model results and discussion of cloud effects on the hydroxyl radical.

  2. One-Dimensional Transport with Equilibrium Chemistry (OTEQ) - A Reactive Transport Model for Streams and Rivers

    Science.gov (United States)

    Runkel, Robert L.

    2010-01-01

    OTEQ is a mathematical simulation model used to characterize the fate and transport of waterborne solutes in streams and rivers. The model is formed by coupling a solute transport model with a chemical equilibrium submodel. The solute transport model is based on OTIS, a model that considers the physical processes of advection, dispersion, lateral inflow, and transient storage. The equilibrium submodel is based on MINTEQ, a model that considers the speciation and complexation of aqueous species, acid-base reactions, precipitation/dissolution, and sorption. Within OTEQ, reactions in the water column may result in the formation of solid phases (precipitates and sorbed species) that are subject to downstream transport and settling processes. Solid phases on the streambed may also interact with the water column through dissolution and sorption/desorption reactions. Consideration of both mobile (waterborne) and immobile (streambed) solid phases requires a unique set of governing differential equations and solution techniques that are developed herein. The partial differential equations describing physical transport and the algebraic equations describing chemical equilibria are coupled using the sequential iteration approach. The model's ability to simulate pH, precipitation/dissolution, and pH-dependent sorption provides a means of evaluating the complex interactions between instream chemistry and hydrologic transport at the field scale. This report details the development and application of OTEQ. Sections of the report describe model theory, input/output specifications, model applications, and installation instructions. OTEQ may be obtained over the Internet at http://water.usgs.gov/software/OTEQ.

  3. The response of soil solution chemistry in European forests to decreasing acid deposition.

    Science.gov (United States)

    Johnson, James; Graf Pannatier, Elisabeth; Carnicelli, Stefano; Cecchini, Guia; Clarke, Nicholas; Cools, Nathalie; Hansen, Karin; Meesenburg, Henning; Nieminen, Tiina M; Pihl-Karlsson, Gunilla; Titeux, Hugues; Vanguelova, Elena; Verstraeten, Arne; Vesterdal, Lars; Waldner, Peter; Jonard, Mathieu

    2018-03-31

    Acid deposition arising from sulphur (S) and nitrogen (N) emissions from fossil fuel combustion and agriculture has contributed to the acidification of terrestrial ecosystems in many regions globally. However, in Europe and North America, S deposition has greatly decreased in recent decades due to emissions controls. In this study, we assessed the response of soil solution chemistry in mineral horizons of European forests to these changes. Trends in pH, acid neutralizing capacity (ANC), major ions, total aluminium (Al tot ) and dissolved organic carbon were determined for the period 1995-2012. Plots with at least 10 years of observations from the ICP Forests monitoring network were used. Trends were assessed for the upper mineral soil (10-20 cm, 104 plots) and subsoil (40-80 cm, 162 plots). There was a large decrease in the concentration of sulphate (SO42-) in soil solution; over a 10-year period (2000-2010), SO42- decreased by 52% at 10-20 cm and 40% at 40-80 cm. Nitrate was unchanged at 10-20 cm but decreased at 40-80 cm. The decrease in acid anions was accompanied by a large and significant decrease in the concentration of the nutrient base cations: calcium, magnesium and potassium (Bc = Ca 2+  + Mg 2+  + K + ) and Al tot over the entire dataset. The response of soil solution acidity was nonuniform. At 10-20 cm, ANC increased in acid-sensitive soils (base saturation ≤10%) indicating a recovery, but ANC decreased in soils with base saturation >10%. At 40-80 cm, ANC remained unchanged in acid-sensitive soils (base saturation ≤20%, pHCaCl2 ≤ 4.5) and decreased in better-buffered soils (base saturation >20%, pHCaCl2 > 4.5). In addition, the molar ratio of Bc to Al tot either did not change or decreased. The results suggest a long-time lag between emission abatement and changes in soil solution acidity and underline the importance of long-term monitoring in evaluating ecosystem response to decreases in deposition. © 2018 John Wiley & Sons

  4. Applied Integer Programming Modeling and Solution

    CERN Document Server

    Chen, Der-San; Dang, Yu

    2011-01-01

    An accessible treatment of the modeling and solution of integer programming problems, featuring modern applications and software In order to fully comprehend the algorithms associated with integer programming, it is important to understand not only how algorithms work, but also why they work. Applied Integer Programming features a unique emphasis on this point, focusing on problem modeling and solution using commercial software. Taking an application-oriented approach, this book addresses the art and science of mathematical modeling related to the mixed integer programming (MIP) framework and

  5. Scaffolding Mathematical Modelling with a Solution Plan

    Science.gov (United States)

    Schukajlow, Stanislaw; Kolter, Jana; Blum, Werner

    2015-01-01

    In the study presented in this paper, we examined the possibility to scaffold mathematical modelling with strategies. The strategies were prompted using an instrument called "solution plan" as a scaffold. The effects of this step by step instrument on mathematical modelling competency and on self-reported strategies were tested using…

  6. Effects of solution chemistry and aging time on prion protein adsorption and replication of soil-bound prions.

    Directory of Open Access Journals (Sweden)

    Samuel E Saunders

    2011-04-01

    Full Text Available Prion interactions with soil may play an important role in the transmission of chronic wasting disease (CWD and scrapie. Prions are known to bind to a wide range of soil surfaces, but the effects of adsorption solution chemistry and long-term soil binding on prion fate and transmission risk are unknown. We investigated HY TME prion protein (PrP(Sc adsorption to soil minerals in aqueous solutions of phosphate buffered saline (PBS, sodium chloride, calcium chloride, and deionized water using western blotting. The replication efficiency of bound prions following adsorption in these solutions was also evaluated by protein misfolding cyclic amplification (PMCA. Aging studies investigated PrP(Sc desorption and replication efficiency up to one year following adsorption in PBS or DI water. Results indicate that adsorption solution chemistry can affect subsequent prion replication or desorption ability, especially after incubation periods of 30 d or longer. Observed effects were minor over the short-term (7 d or less. Results of long-term aging experiments demonstrate that unbound prions or prions bound to a diverse range of soil surfaces can readily replicate after one year. Our results suggest that while prion-soil interactions can vary with solution chemistry, prions bound to soil could remain a risk for transmitting prion diseases after months in the environment.

  7. Computational Tools To Model Halogen Bonds in Medicinal Chemistry.

    Science.gov (United States)

    Ford, Melissa Coates; Ho, P Shing

    2016-03-10

    The use of halogens in therapeutics dates back to the earliest days of medicine when seaweed was used as a source of iodine to treat goiters. The incorporation of halogens to improve the potency of drugs is now fairly standard in medicinal chemistry. In the past decade, halogens have been recognized as direct participants in defining the affinity of inhibitors through a noncovalent interaction called the halogen bond or X-bond. Incorporating X-bonding into structure-based drug design requires computational models for the anisotropic distribution of charge and the nonspherical shape of halogens, which lead to their highly directional geometries and stabilizing energies. We review here current successes and challenges in developing computational methods to introduce X-bonding into lead compound discovery and optimization during drug development. This fast-growing field will push further development of more accurate and efficient computational tools to accelerate the exploitation of halogens in medicinal chemistry.

  8. A review of the radiation chemistry of iodine compounds in aqueous solution

    International Nuclear Information System (INIS)

    Sellers, R.M.

    1977-06-01

    Large amounts of radioactive iodine are formed in the fission of uranium in nuclear reactors. Some of this may be released to the coolant from the fuel either by diffusion through the canning material, or following the failure of a fuel pin. The iodine, which is released mainly as I 2 and methyl iodide, is transported with the coolant and, in direct cycle water cooled reactors, some is carried over with the steam to the turbines, where contamination may build up in the vicinity of steam leaks. Any assessment of the mechanism of the transport of iodine requires a knowledge of the relative amounts of the various oxidation states present, and must consider not only the thermal behaviour of iodine in water, but also the radiation chemical effects. A review is presented of the radiation chemistry of inorganic iodine compounds and methyl iodide in aqueous solutions. A number of unstable intermediates have been identified including species with iodide in valency states II, IV, VI and VIII. A considerable number of discrepancies exist in the literature data, and requirements for further work are identified. (author)

  9. Effects of Solution Chemistry on Nano-Bubbles Transport in Saturated Porous Media

    Science.gov (United States)

    Hamamoto, S.; Takemura, T.; Suzuki, K.; Nihei, N.; Nishimura, T.

    2017-12-01

    Nano-bubbles (NBs) have a considerable potential for the remediation of soil and groundwater contaminated by organic compounds, especially when used in conjunction with bioremediation technologies. Understanding the transport mechanisms of NBs in soils is essential to optimize NB-based remediation techniques. In this study, one-dimensional column transport experiments using glass beads with 0.1 mm size were conducted, where NBs created by oxygen gas at different pH and ionic strength were injected to the column at the constant flow rate. The NBs concentration in the effluent was quantified using a resonant mass measurement technique. Effects of solution chemistry of the NBs water on NB transport in the porous media were investigated. The results showed that attachment of NBs was enhanced under higher ionic strength and lower pH conditions, caused by the reduced repulsive force between NBs and glass beads. In addition, bubble size distributions in the effluents showed that relatively larger NBs were retained in the column. This trend was more significant at lower pH condition.

  10. Uranium chemistry in stack solutions and leachates of phosphogypsum disposed at a coastal area in Cyprus.

    Science.gov (United States)

    Lysandrou, M; Pashalidis, I

    2008-02-01

    The effect of the matrix composition (main constituents) on the concentration and chemical behavior of uranium in phosphogypsum stack solutions and leachates has been investigated. Solid and aqueous samples were taken from three different sub-areas of a phosphogypsum stack at a coastal area in Vasilikos (Cyprus). The sub-areas are characterized whether by their acidity (e.g. "aged" and "non-aged" phosphogypsum) or by their salt content, originating from pulping water during wet stacking or (after deposition) from the adjacent sea. Measurements in stack solutions and leachates showed that phosphogypsum characteristics affect both, the concentration and the chemical behavior of uranium in solution. Uranium concentration in solutions of increased salinity is up to three orders of magnitude higher than in solutions of low salinity and this is attributed to the effect of ionic strength on the solubility of phosphogypsum. Modelling showed that uranium in stack solutions is predominantly present in the form of uranium(VI) phosphate complexes (e.g. UO(2)(H(2)PO(4))(2), UO(2)HPO(4)), whereas in leachates uranium(VI) fluoro complexes (e.g. UO(2)F(2), UO(2)F(3)(-)) are predominant in solution. The latter indicates that elution of uranium from phosphogypsum takes places most probably in the form of fluoro complexes. Both, effective elution by saline water and direct migration of uranium to the sea, where it forms very stable uranium(VI) carbonato complexes, indicate that the adjacent sea will be the final receptor of uranium released from Vasilikos phosphogypsum.

  11. Scientific Approach and Inquiry Learning Model in the Topic of Buffer Solution: A Content Analysis

    Science.gov (United States)

    Kusumaningrum, I. A.; Ashadi, A.; Indriyanti, N. Y.

    2017-09-01

    Many concepts in buffer solution cause student’s misconception. Understanding science concepts should apply the scientific approach. One of learning models which is suitable with this approach is inquiry. Content analysis was used to determine textbook compatibility with scientific approach and inquiry learning model in the concept of buffer solution. By using scientific indicator tools (SIT) and Inquiry indicator tools (IIT), we analyzed three chemistry textbooks grade 11 of senior high school labeled as P, Q, and R. We described how textbook compatibility with scientific approach and inquiry learning model in the concept of buffer solution. The results show that textbook P and Q were very poor and book R was sufficient because the textbook still in procedural level. Chemistry textbooks used at school are needed to be improved in term of scientific approach and inquiry learning model. The result of these analyses might be of interest in order to write future potential textbooks.

  12. Classical solutions of some field theoretic models

    International Nuclear Information System (INIS)

    Zakrzewski, W.J.

    1982-01-01

    In recent years much attention has been paid to simpler fields theories, so chosen that they possess several properties of nonabelian gauge theories. They preserve the conformal invariance of the action and one can define the topological charge for them. They possess nontrivial solutions to the equations of motion. The perturbation theory based on the fluctuations around each solution is characterized by asymptotic freedom. A model called CP sup(n-1) is presented and some models which are its natural generalizations are discussed. (M.F.W.)

  13. Parameterization and evaluation of sulfate adsorption in a dynamic soil chemistry model

    International Nuclear Information System (INIS)

    Martinson, Liisa; Alveteg, Mattias; Warfvinge, Per

    2003-01-01

    Including sulfate adsorption improves the dynamic behavior of the SAFE model. - Sulfate adsorption was implemented in the dynamic, multi-layer soil chemistry model SAFE. The process is modeled by an isotherm in which sulfate adsorption is considered to be fully reversible and dependent on sulfate concentration as well as pH in soil solution. The isotherm was parameterized by a site-specific series of simple batch experiments at different pH (3.8-5.0) and sulfate concentration (10-260 μmol l -1 ) levels. Application of the model to the Lake Gaardsjoen roof covered site shows that including sulfate adsorption improves the dynamic behavior of the model and sulfate adsorption and desorption delay acidification and recovery of the soil. The modeled adsorbed pool of sulfate at the site reached a maximum level of 700 mmol/m 2 in the late 1980s, well in line with experimental data

  14. Novel bi-metallic uranyl complexes - Redox chemistry in aqueous solutions

    International Nuclear Information System (INIS)

    Yardeni, A.; Mizrahi, E.; Maimon, I.; Zilbermann, G.; Meyerstein, D.; Zehavi-cohen, A.Z.

    2014-01-01

    The synthesis of organic ligands which can accommodate two uranium atoms at different oxidation states, mixed valency being then achieved by redox chemistry at room temperature is definitely a challenge in coordination chemistry. The following complexes were synthesized and characterized by elemental analysis, NMR, MS, IR and UV-vis

  15. Metadynamics for training neural network model chemistries: A competitive assessment

    Science.gov (United States)

    Herr, John E.; Yao, Kun; McIntyre, Ryker; Toth, David W.; Parkhill, John

    2018-06-01

    Neural network model chemistries (NNMCs) promise to facilitate the accurate exploration of chemical space and simulation of large reactive systems. One important path to improving these models is to add layers of physical detail, especially long-range forces. At short range, however, these models are data driven and data limited. Little is systematically known about how data should be sampled, and "test data" chosen randomly from some sampling techniques can provide poor information about generality. If the sampling method is narrow, "test error" can appear encouragingly tiny while the model fails catastrophically elsewhere. In this manuscript, we competitively evaluate two common sampling methods: molecular dynamics (MD), normal-mode sampling, and one uncommon alternative, Metadynamics (MetaMD), for preparing training geometries. We show that MD is an inefficient sampling method in the sense that additional samples do not improve generality. We also show that MetaMD is easily implemented in any NNMC software package with cost that scales linearly with the number of atoms in a sample molecule. MetaMD is a black-box way to ensure samples always reach out to new regions of chemical space, while remaining relevant to chemistry near kbT. It is a cheap tool to address the issue of generalization.

  16. Use of pulse radiolysis for the study of the chemistry of aqueous ozone and ozonide solutions

    DEFF Research Database (Denmark)

    Sehested, Knud; Holcman, Jerzy; Bjergbakke, Erling

    1986-01-01

    The chemistry of aqeous ozone, O3, and ozonide, O3−, is of great interest from a technological, environmental and scientific point of view. The literature about their aqueous chemistry is extensive, the reaction mechanisms are still not well understood. The ozonide anion is a free radical that is...... reactions and provides kinetic data sufficient for computer simulations of aqueous O3/O3− chemistry.......The chemistry of aqeous ozone, O3, and ozonide, O3−, is of great interest from a technological, environmental and scientific point of view. The literature about their aqueous chemistry is extensive, the reaction mechanisms are still not well understood. The ozonide anion is a free radical...

  17. Compacton solutions and multiple compacton solutions for a continuum Toda lattice model

    International Nuclear Information System (INIS)

    Fan Xinghua; Tian Lixin

    2006-01-01

    Some special solutions of the Toda lattice model with a transversal degree of freedom are obtained. With the aid of Mathematica and Wu elimination method, more explicit solitary wave solutions, including compacton solutions, multiple compacton solutions, peakon solutions, as well as periodic solutions are found in this paper

  18. The extrapolar SWIFT-model: Fast stratospheric ozone chemistry for global climate models

    OpenAIRE

    Kreyling, Daniel

    2016-01-01

    The goal of this PhD-thesis was the development of a fast yet accurate chemistry scheme for an interactive calculation of the extrapolar stratospheric ozone layer. The SWIFT-model is mainly intended for use in Global Climate Models (GCMs). For computing-time reasons GCMs often do not employ full stratospheric chemistry modules, but use prescribed ozone instead. This method does not consider the interaction between atmospheric dynamics and the ozone layer and can neither resolve the inter-annu...

  19. Solutions to the relativistic precession model

    NARCIS (Netherlands)

    Ingram, A.; Motta, S.

    2014-01-01

    The relativistic precession model (RPM) can be used to obtain a precise measurement of the mass and spin of a black hole when the appropriate set of quasi-periodic oscillations is detected in the power-density spectrum of an accreting black hole. However, in previous studies, the solution of the RPM

  20. Complex chemistry

    International Nuclear Information System (INIS)

    Kim, Bong Gon; Kim, Jae Sang; Kim, Jin Eun; Lee, Boo Yeon

    2006-06-01

    This book introduces complex chemistry with ten chapters, which include development of complex chemistry on history coordination theory and Warner's coordination theory and new development of complex chemistry, nomenclature on complex with conception and define, chemical formula on coordination compound, symbol of stereochemistry, stereo structure and isomerism, electron structure and bond theory on complex, structure of complex like NMR and XAFS, balance and reaction on solution, an organo-metallic chemistry, biology inorganic chemistry, material chemistry of complex, design of complex and calculation chemistry.

  1. SWIFT: Semi-empirical and numerically efficient stratospheric ozone chemistry for global climate models

    OpenAIRE

    Kreyling, Daniel; Wohltmann, Ingo; Lehmann, Ralph; Rex, Markus

    2015-01-01

    The SWIFT model is a fast yet accurate chemistry scheme for calculating the chemistry of stratospheric ozone. It is mainly intended for use in Global Climate Models (GCMs), Chemistry Climate Models (CCMs) and Earth System Models (ESMs). For computing time reasons these models often do not employ full stratospheric chem- istry modules, but use prescribed ozone instead. This can lead to insufficient representation between stratosphere and troposphere. The SWIFT stratospheric ozone chem...

  2. Smooth solutions for the dyadic model

    International Nuclear Information System (INIS)

    Barbato, David; Morandin, Francesco; Romito, Marco

    2011-01-01

    We consider the dyadic model, which is a toy model to test issues of well-posedness and blow-up for the Navier–Stokes and Euler equations. We prove well-posedness of positive solutions of the viscous problem in the relevant scaling range which corresponds to Navier–Stokes. Likewise we prove well-posedness for the inviscid problem (in a suitable regularity class) when the parameter corresponds to the strongest transport effect of the nonlinearity

  3. Chemistry and Transport In a Multi-Dimensional Model

    Science.gov (United States)

    Yung, Yuk L.; Allen, M.; Zurek, R. W.; Salawitch, R. J.

    2002-01-01

    The focus of the work funded under this proposal is the exchange between the stratosphere and the troposphere, and between the troposphere and the blaspheme. These two interfaces represent the frontiers of atmospheric chemistry. It is the combination of exchange processes at both interfaces that ultimately controls how the blaspheme (including human activities) affects the ozone layer. The modeling work was motivated by and attempts to integrate information obtained by aircraft, spacecraft, shuttle and oceanic measurements. The model development and research activities accomplished in the past three years provide a technical and intellectual basis for the research in this group. The innovative part of our research program is related to the IAV of ozone and the hydrological cycle. Other related but independently supported work include the study of isotopic fractionation of atmospheric species, e.g., N2O and CO2. Our theory suggests that we now have the ability to probe the middle atmosphere at a level of sensitivity where subtle details such as the isotopic composition of simple molecules can yield measurable systematic effects. This creates the possibility for probing the chemistry and dynamics of the middle atmosphere using all of the N2O and CO2 isotopologues. In the following we will briefly describe the model development and review the highlights of recent accomplishments.

  4. A time-dependent anisotropic plasma chemistry model of the Io plasma torus

    Science.gov (United States)

    Arridge, C. S.

    2016-12-01

    The physics of the Io plasma torus is typically modelled using one box neutral-plasma chemistry models, often referred to as neutral cloud theory models (e.g., Barbosa 1994; Delamere and Bagenal 2003). These models incorporate electron impact and photoionisation, charge exchange, molecular dissociation/recombination reactions, atomic radiatiative losses and Coulomb collisional heating. Isotropic Maxwellian distributions are usually assumed in the implementation of these models. Observationally a population of suprathermal electrons has been identified in the plasma torus and theoretically they have been shown to be important in reproducing the observed ionisation balance in the torus (e.g., Barbosa 1994). In this paper we describe an anisotropic plasma chemistry model for the Io torus that is inspired by ion cyclotron wave observations (Huddleston et al. 1994; Leisner et al. 2011), ion anisotropies due to pick up (Wilson et al. 2008), and theoretical ideas on the maintenance of the suprathermal electron population (Barbosa 1994). We present both steady state calculations and also time varying solutions (e.g., Delamere et al. 2004) where increases in the neutral source rate in the torus generates perturbations in ion anisotropies that subsequently decay over a timescale much longer than the duration of the initial perturbation. We also present a method for incorporating uncertainties in reaction rates into the model.

  5. The chemical bond in inorganic chemistry the bond valence model

    CERN Document Server

    Brown, I David

    2016-01-01

    The bond valence model is a version of the ionic model in which the chemical constraints are expressed in terms of localized chemical bonds formed by the valence charge of the atoms. Theorems derived from the properties of the electrostatic flux predict the rules obeyed by both ionic and covalent bonds. They make quantitative predictions of coordination number, crystal structure, bond lengths and bond angles. Bond stability depends on the matching of the bonding strengths of the atoms, while the conflicting requirements of chemistry and space lead to the structural instabilities responsible for the unusual physical properties displayed by some materials. The model has applications in many fields ranging from mineralogy to molecular biology.

  6. Chemistry resolved kinetic flow modeling of TATB based explosives

    Science.gov (United States)

    Vitello, Peter; Fried, Laurence E.; William, Howard; Levesque, George; Souers, P. Clark

    2012-03-01

    Detonation waves in insensitive, TATB-based explosives are believed to have multiple time scale regimes. The initial burn rate of such explosives has a sub-microsecond time scale. However, significant late-time slow release in energy is believed to occur due to diffusion limited growth of carbon. In the intermediate time scale concentrations of product species likely change from being in equilibrium to being kinetic rate controlled. We use the thermo-chemical code CHEETAH linked to an ALE hydrodynamics code to model detonations. We term our model chemistry resolved kinetic flow, since CHEETAH tracks the time dependent concentrations of individual species in the detonation wave and calculates EOS values based on the concentrations. We present here two variants of our new rate model and comparison with hot, ambient, and cold experimental data for PBX 9502.

  7. Recirculating cooling water solute depletion models

    International Nuclear Information System (INIS)

    Price, W.T.

    1990-01-01

    Chromates have been used for years to inhibit copper corrosion in the plant Recirculating Cooling Water (RCW) system. However, chromates have become an environmental problem in recent years both in the chromate removal plant (X-616) operation and from cooling tower drift. In response to this concern, PORTS is replacing chromates with Betz Dianodic II, a combination of phosphates, BZT, and a dispersant. This changeover started with the X-326 system in 1989. In order to control chemical concentrations in X-326 and in systems linked to it, we needed to be able to predict solute concentrations in advance of the changeover. Failure to predict and control these concentrations can result in wasted chemicals, equipment fouling, or increased corrosion. Consequently, Systems Analysis developed two solute concentration models. The first simulation represents the X-326 RCW system by itself; and models the depletion of a solute once the feed has stopped. The second simulation represents the X-326, X-330, and the X-333 systems linked together by blowdown. This second simulation represents the concentration of a solute in all three systems simultaneously. 4 figs

  8. Coarse-Grained Modeling of Polyelectrolyte Solutions

    Science.gov (United States)

    Denton, Alan R.; May, Sylvio

    2014-03-01

    Ionic mixtures, such as electrolyte and polyelectrolyte solutions, have attracted much attention recently for their rich and challenging combination of electrostatic and non-electrostatic interparticle forces and their practical importance, from battery technologies to biological systems. Hydration of ions in aqueous solutions is known to entail ion-specific effects, including variable solubility of organic molecules, as manifested in the classic Hofmeister series for salting-in and salting-out of proteins. The physical mechanism by which the solvent (water) mediates effective interactions between ions, however, is still poorly understood. Starting from a microscopic model of a polyelectrolyte solution, we apply a perturbation theory to derive a coarse-grained model of ions interacting through both long-range electrostatic and short-range solvent-induced pair potentials. Taking these effective interactions as input to molecular dynamics simulations, we calculate structural and thermodynamic properties of aqueous ionic solutions. This work was supported by the National Science Foundation under Grant No. DMR-1106331.

  9. Uncertainty estimation and ensemble forecast with a chemistry-transport model - Application to air-quality modeling and simulation

    International Nuclear Information System (INIS)

    Mallet, Vivien

    2005-01-01

    The thesis deals with the evaluation of a chemistry-transport model, not primarily with classical comparisons to observations, but through the estimation of its a priori uncertainties due to input data, model formulation and numerical approximations. These three uncertainty sources are studied respectively on the basis of Monte Carlos simulations, multi-models simulations and numerical schemes inter-comparisons. A high uncertainty is found, in output ozone concentrations. In order to overtake the limitations due to the uncertainty, a solution is ensemble forecast. Through combinations of several models (up to forty-eight models) on the basis of past observations, the forecast can be significantly improved. The achievement of this work has also led to develop the innovative modelling-system Polyphemus. (author) [fr

  10. Solute-specific patterns and drivers of urban stream chemistry revealed by long-term monitoring in Baltimore, Maryland

    Science.gov (United States)

    Reisinger, A. J.; Woytowitz, E.; Majcher, E.; Rosi, E. J.; Groffman, P.

    2017-12-01

    Urban streams receive a myriad of chemical inputs from the surrounding landscape due to altered lithology (asphalt, concrete), leaky sewage infrastructure, and other human activities (road salt, fertilizer, industrial wastes, wastewater effluent), potentially leading to multiple chemical stressors occurring simultaneously. To evaluate potential drivers of water chemistry change, we used approximately 20 years of weekly water chemistry monitoring data from streams in the Baltimore Ecosystem Study (BES) to quantify trends of annual loads and flow-weighted concentrations for multiple solutes of interest, including nitrate (NO3-), phosphate (PO43-), total nitrogen (TN), total phosphorus (TP), chloride (Cl-), and sulfate (SO42-) and subsequently examined various gray and green infrastructure characteristics at the watershed scale. For example, we quantified annual volume and duration of reported sanitary sewer overflows (SSO) and cumulative storage volume and area of various best management practices (BMPs). Site- and solute-specific trends differed, but across our monitoring network we found evidence for decreasing annual export for multiple solutes. Additionally, we found that changes in gray- and green-infrastructure characteristics were related to changes in water quality at our most downstream (most urban) monitoring site. For example, annual NO3- loads increased with longer cumulative SSO duration, whereas annual PO43- and TP loads decreased with a cumulative BMP area in the watershed. Further, we used same long-term water chemistry data and multivariate analyses to investigate whether urban streams have unique water chemistry fingerprints representing the multiple chemical stressors at a given site, which could provide insight into sources and impacts of water-quality impairment. These analyses and results illustrate the major role gray and green infrastructure play in influencing water quality in urban environments, and illustrate that focusing on a variety of

  11. Implementation of an Online Chemistry Model to a Large Eddy Simulation Model (PALM-4U0

    Science.gov (United States)

    Mauder, M.; Khan, B.; Forkel, R.; Banzhaf, S.; Russo, E. E.; Sühring, M.; Kanani-Sühring, F.; Raasch, S.; Ketelsen, K.

    2017-12-01

    Large Eddy Simulation (LES) models permit to resolve relevant scales of turbulent motion, so that these models can capture the inherent unsteadiness of atmospheric turbulence. However, LES models are so far hardly applied for urban air quality studies, in particular chemical transformation of pollutants. In this context, BMBF (Bundesministerium für Bildung und Forschung) funded a joint project, MOSAIK (Modellbasierte Stadtplanung und Anwendung im Klimawandel / Model-based city planning and application in climate change) with the main goal to develop a new highly efficient urban climate model (UCM) that also includes atmospheric chemical processes. The state-of-the-art LES model PALM; Maronga et al, 2015, Geosci. Model Dev., 8, doi:10.5194/gmd-8-2515-2015), has been used as a core model for the new UCM named as PALM-4U. For the gas phase chemistry, a fully coupled 'online' chemistry model has been implemented into PALM. The latest version of the Kinetic PreProcessor (KPP) Version 2.3, has been utilized for the numerical integration of chemical species. Due to the high computational demands of the LES model, compromises in the description of chemical processes are required. Therefore, a reduced chemistry mechanism, which includes only major pollutants namely O3, NO, NO2, CO, a highly simplified VOC chemistry and a small number of products have been implemented. This work shows preliminary results of the advection, and chemical transformation of atmospheric pollutants. Non-cyclic boundaries have been used for inflow and outflow in east-west directions while periodic boundary conditions have been implemented to the south-north lateral boundaries. For practical applications, our approach is to go beyond the simulation of single street canyons to chemical transformation, advection and deposition of air pollutants in the larger urban canopy. Tests of chemistry schemes and initial studies of chemistry-turbulence, transport and transformations are presented.

  12. Flowfield and Radiation Analysis of Missile Exhaust Plumes Using a Turbulent-Chemistry Interaction Model

    National Research Council Canada - National Science Library

    Calhoon, W. H; Kenzakowski, D. C

    2000-01-01

    ... components and missile defense systems. Current engineering level models neglect turbulent-chemistry interactions and typically underpredict the intensity of plume afterburning and afterburning burnout...

  13. Models of gas-grain chemistry in interstellar cloud cores with a stochastic approach to surface chemistry

    Science.gov (United States)

    Stantcheva, T.; Herbst, E.

    2004-08-01

    We present a gas-grain model of homogeneous cold cloud cores with time-independent physical conditions. In the model, the gas-phase chemistry is treated via rate equations while the diffusive granular chemistry is treated stochastically. The two phases are coupled through accretion and evaporation. A small network of surface reactions accounts for the surface production of the stable molecules water, formaldehyde, methanol, carbon dioxide, ammonia, and methane. The calculations are run for a time of 107 years at three different temperatures: 10 K, 15 K, and 20 K. The results are compared with those produced in a totally deterministic gas-grain model that utilizes the rate equation method for both the gas-phase and surface chemistry. The results of the different models are in agreement for the abundances of the gaseous species except for later times when the surface chemistry begins to affect the gas. The agreement for the surface species, however, is somewhat mixed. The average abundances of highly reactive surface species can be orders of magnitude larger in the stochastic-deterministic model than in the purely deterministic one. For non-reactive species, the results of the models can disagree strongly at early times, but agree to well within an order of magnitude at later times for most molecules. Strong exceptions occur for CO and H2CO at 10 K, and for CO2 at 20 K. The agreement seems to be best at a temperature of 15 K. As opposed to the use of the normal rate equation method of surface chemistry, the modified rate method is in significantly better agreement with the stochastic-deterministic approach. Comparison with observations of molecular ices in dense clouds shows mixed agreement.

  14. Ion binding by humic and fulvic acids: A computational procedure based on functional site heterogeneity and the physical chemistry of polyelectrolyte solutions

    International Nuclear Information System (INIS)

    Marinsky, J.A.; Reddy, M.M.; Ephraim, J.; Mathuthu, A.

    1988-04-01

    Ion binding equilibria for humic and fulvic acids are examined from the point of view of functional site heterogeneity and the physical chemistry of polyelectrolyte solutions. A detailed explanation of the potentiometric properties of synthetic polyelectrolytes and ion-exchange gels is presented first to provide the basis for a parallel consideration of the potentiometric properties exhibited by humic and fulvic acids. The treatment is then extended to account for functional site heterogeneity. Sample results are presented for analysis of the ion-binding reactions of a standard soil fulvic acid (Armadale Horizons Bh) with this approach to test its capability for anticipation of metal ion removal from solution. The ultimate refined model is shown to be adaptable, after appropriate consideration of the heterogeneity and polyelectrolyte factors, to programming already available for the consideration of ion binding by inorganics in natural waters. (orig.)

  15. Structure and chemistry of model catalysts in ultrahigh vacuum

    Science.gov (United States)

    Walker, Joshua D.

    The study of catalysis is a key area of focus not only in the industrial sector but also in the nature and biological systems. The market for catalysis is a multi-billion dollar industry. Many of the materials and products we use on a daily basis are formed through a catalytic process. The quest to understanding and improving catalytic mechanisms is ongoing. Many model catalysts use transition metals as a support for chemical reactions to take place due to their selectivity and activity. Palladium, gold, and copper metals are studied in this work and show the ability to be catalytically reactive. It is important to understand the characteristics and properties of these surfaces. A well-known example of catalysis is the conversion of carbon monoxide (CO), a very harmful gas to carbon dioxide (CO2) which is less harmful. This reaction is mainly seen in the automotive industry. This reaction is investigated in this work on a Au(111) single crystal, which is normally inert but becomes reactivity with the adsorption of oxygen on the surface. Temperature Programmed Desorption (TPD) is used to understand some of the chemistry and effects with and without the addition of H2O. The oxidation of CO is shown to be enhanced by the addition of water, but warrants further analysis too fully understand the different mechanisms and reaction pathways existing. The field of nano-electronics is rapidly growing as technology continues to challenge scientists to create innovative ideas. The trend to produce smaller electronic products is increasing as consumer demands persist. It has been shown previously that 1,4-phenlyene diisocyanobenzene (1,4-PDI) on Au(111) react to form one-dimensional oligomer chains comprising alternating gold and 1,4-PDI units on the Au(111) surface. A similar compound 1,3-phenlyene diisocyanobenzene (1,3-PDI) was studied in order to investigate whether the oligomerization found for 1,4-PDI is a general phenomenon and to ultimately explore the effect of

  16. Greener "Solutions" for the Organic Chemistry Teaching Lab: Exploring the Advantages of Alternative Reaction Media

    Science.gov (United States)

    McKenzie, Lallie C.; Huffman, Lauren M.; Hutchison, James E.; Rogers, Courtney E.; Goodwin, Thomas E.; Spessard, Gary O.

    2009-01-01

    A major approach for implementing green chemistry is the discovery and development of synthetic strategies that reduce the quantity of solvent needed, eliminate it altogether, or rely on new reaction media. An increasing number of examples have demonstrated that greener reaction solvents or media can enhance performance as well as reduce hazard.…

  17. Modeling and management of pit lake water chemistry 1: Theory

    International Nuclear Information System (INIS)

    Castendyk, D.N.; Eary, L.E.; Balistrieri, L.S.

    2015-01-01

    Highlights: • Review of pit lake literature in the context of pit lake predictions. • Review of approaches used to predict pit wall-rock runoff and leachate. • Review of approaches used to generate a pit lake water balance. • Review of approaches used to generate a hydrodynamic prediction. • Review of approaches used to generate a geochemical prediction of a future pit lake. - Abstract: Pit lakes are permanent hydrologic/landscape features that can result from open pit mining for metals, coal, uranium, diamonds, oil sands, and aggregates. Risks associated with pit lakes include local and regional impacts to water quality and related impacts to aquatic and terrestrial ecosystems. Stakeholders rely on predictive models of water chemistry to prepare for and manage these risks. This paper is the first of a two part series on the modeling and management of pit lakes. Herein, we review approaches that have been used to quantify wall-rock runoff geochemistry, wall-rock leachate geochemistry, pit lake water balance, pit lake limnology (i.e. extent of vertical mixing), and pit lake water quality, and conclude with guidance on the application of models within the mine life cycle. The purpose of this paper is to better prepare stakeholders, including future modelers, mine managers, consultants, permitting agencies, land management agencies, regulators, research scientists, academics, and other interested parties, for the challenges of predicting and managing future pit lakes in un-mined areas

  18. Can a coupled meteorology–chemistry model reproduce the ...

    Science.gov (United States)

    The ability of a coupled meteorology–chemistry model, i.e., Weather Research and Forecast and Community Multiscale Air Quality (WRF-CMAQ), to reproduce the historical trend in aerosol optical depth (AOD) and clear-sky shortwave radiation (SWR) over the Northern Hemisphere has been evaluated through a comparison of 21-year simulated results with observation-derived records from 1990 to 2010. Six satellite-retrieved AOD products including AVHRR, TOMS, SeaWiFS, MISR, MODIS-Terra and MODIS-Aqua as well as long-term historical records from 11 AERONET sites were used for the comparison of AOD trends. Clear-sky SWR products derived by CERES at both the top of atmosphere (TOA) and surface as well as surface SWR data derived from seven SURFRAD sites were used for the comparison of trends in SWR. The model successfully captured increasing AOD trends along with the corresponding increased TOA SWR (upwelling) and decreased surface SWR (downwelling) in both eastern China and the northern Pacific. The model also captured declining AOD trends along with the corresponding decreased TOA SWR (upwelling) and increased surface SWR (downwelling) in the eastern US, Europe and the northern Atlantic for the period of 2000–2010. However, the model underestimated the AOD over regions with substantial natural dust aerosol contributions, such as the Sahara Desert, Arabian Desert, central Atlantic and northern Indian Ocean. Estimates of the aerosol direct radiative effect (DRE) at TOA a

  19. Exact solutions for some discrete models of the Boltzmann equation

    International Nuclear Information System (INIS)

    Cabannes, H.; Hong Tiem, D.

    1987-01-01

    For the simplest of the discrete models of the Boltzmann equation: the Broadwell model, exact solutions have been obtained by Cornille in the form of bisolitons. In the present Note, we build exact solutions for more complex models [fr

  20. Transport and retention of biochar nanoparticles in a paddy soil under environmentally-relevant solution chemistry conditions.

    Science.gov (United States)

    Chen, Ming; Wang, Dengjun; Yang, Fan; Xu, Xiaoyun; Xu, Nan; Cao, Xinde

    2017-11-01

    Land application of biochar has been increasingly recommended as a powerful strategy for carbon sequestration and soil remediation. However, the biochar particles, especially those in the nanoscale range, may migrate or carry the inherent contaminants along the soil profile, posing a potential risk to the groundwater. This study investigated the transport and retention of wood chip-derived biochar nanoparticles (NPs) in water-saturated columns packed with a paddy soil. The environmentally-relevant soil solution chemistry including ionic strength (0.10-50 mM), electrolyte type (NaCl and CaCl 2 ), and natural organic matter (0-10 mg L -1 humic acid) were tested to elucidate their effects on the biochar NPs transport. Higher mobility of biochar NPs was observed in the soil at lower ionic strengths, with CaCl 2 electrolyte being more effective than NaCl in decreasing biochar NPs transport. The retained biochar NPs in NaCl was re-entrained (∼57.7%) upon lowering transient pore-water ionic strength, indicating that biochar NPs were reversibly retained in the secondary minimum. In contrast, negligible re-entrainment of biochar NPs occurred in CaCl 2 due to the primary minimum and/or particle aggregation. Humic acid increased the mobility of biochar NPs, likely due to enhanced electrosteric repulsive interactions. The transport behaviors of biochar NPs can be well interpreted by a two-site kinetic retention model that assumes reversible retention for one site, and irreversible retention for the other site. Our findings indicated that the transport of wood chip biochar NPs is significant in the paddy soil, highlighting the importance of understanding the mobility of biochar NPs in natural soils for accurately assessing their environmental impacts. Copyright © 2017 Elsevier Ltd. All rights reserved.

  1. Radiation chemistry

    Energy Technology Data Exchange (ETDEWEB)

    None

    1973-07-01

    Research progress is reported on radiation chemistry of heavy elements that includes the following topics: radiation chemistry of plutonium in nitric acid solutions (spectrophotometric analysis and gamma radiolysis of Pu(IV) and Pu(VI) in nitric acid solution); EPR studies of intermediates formed in radiolytic reactions with aqueous medium; two-phase radiolysis and its effect on the distribution coefficient of plutonium; and radiation chemistry of nitric acid. (DHM)

  2. Effects of atmospheric deposition nitrogen flux and its composition on soil solution chemistry from a red soil farmland, southeast China.

    Science.gov (United States)

    Cui, Jian; Zhou, Jing; Peng, Ying; Chan, Andrew; Mao, Jingdong

    2015-12-01

    A detailed study on the solution chemistry of red soil in South China is presented. Data are collected from two simulated column-leaching experiments with an improved setup to evaluate the effects of atmospheric N deposition (ADN) composition and ADN flux on agricultural soil acidification using a (15)N tracer technique and an in situ soil solution sampler. The results show that solution pH values decline regardless of the increase of the NH4(+)/NO3(-) ratio in the ADN composition or ADN flux, while exchangeable Al(3+), Ca(2+), Mg(2+), and K(+) concentrations increase at different soil depths (20, 40, and 60 cm). Compared with the control, ADN (60 kg per ha per year N, NH4(+)/NO3(-) ratio of 2 : 1) decreases solution pH values, increases solution concentrations of NO3(-)-N, Al(3+), Ca(2+) and Mg(2+) at the middle and lower soil depths, and promotes their removal. NH4(+)-N was not detected in red soil solutions of all the three soil layers, which might be attributed to effects of nitrification, absorption and fixation in farmland red soil. Some of the NO3(-)-N concentrations at 40-60 cm soil depth exceed the safe drinking level of 10 mg L(-1), especially when the ADN flux is beyond 60 kg ha(-1) N. These features are critical for understanding the ADN agro-ecological effects, and for future assessment of ecological critical loads of ADN in red soil farmlands.

  3. Chemistry and Climate in Asia - An Earth System Modeling Project

    Science.gov (United States)

    Barth, M. C.; Emmons, L. K.; Massie, S. T.; Pfister, G.; Romero Lankao, P.; Lamarque, J.; Carmichael, G. R.

    2011-12-01

    Asia is one of the most highly populated and economically dynamic regions in the world, with much of the population located in growing mega-cities. It is a region with significant emissions of greenhouse gases, aerosols and other pollutants, which pose high health risks to urban populations. Emissions of these aerosols and gases increased drastically over the last decade due to economic growth and urbanization and are expected to rise further in the near future. As such, the continent plays a role in influencing climate change via its effluent of aerosols and gaseous pollutants. Asia is also susceptible to adverse climate change through interactions between aerosols and clouds, which potentially can have serious implications for freshwater resources. We are developing an integrated inter-disciplinary program to focus on Asia, its climate, air quality, and impact on humans that will include connections with hydrology, ecosystems, extreme weather events, and human health. The primary goal of this project is to create a team to identify key scientific questions and establish networks of specialists to create a plan for future studies to address these questions. A second goal is to establish research facilities and a framework for investigating chemistry and climate over Asia. These facilities include producing high resolution Earth System Model simulations that have been evaluated with meteorological and chemical measurements, producing high-resolution emission inventories, analyzing satellite data, and analyzing the vulnerability of humans to air quality and extreme natural events. In this presentation we will describe in more detail these activities and discuss a future workshop on the impact of chemistry in climate on air quality and human health.

  4. Effects of lime and wood ash on soil-solution chemistry, soil chemistry and nutritional status of a pine stand in northern Germany

    International Nuclear Information System (INIS)

    Ludwig, Bernard; Rumpf, Sabine; Mindrup, Michael; Meiwes, Karl-Josef; Khanna, Partap K.

    2002-01-01

    Lime and wood ash may be useful to improve acidic forest soils. A field experiment was conducted in a pine stand on a sandy podzol at Fuhrberg, Germany, which involved an application of dolomitic lime (3 t/ha) with three replications or wood ash (4.8 t/ha) without replications on the forest floor. During the 2 yr study period, lime affected the soil solution composition only slightly. Ash had a marked effect on solution chemistry of the mineral soil at 10 cm and the pH values dropped temporarily from 3.7 to 3.1. Nineteen months after the treatments, exchangeable calcium in the organic layer and mineral soil increased by 222 (lime addition) or 411 kg/ha (ash addition) and exchangeable magnesium increased by 101 (lime addition) or 39 kg/ha (ash addition). After ash addition, no marked change in heavy metal content was found below 4 cm of the organic layer. In the ash treatment, the potassium concentration of the 1-yr-old pine needles increased from 5.6 to 5.9 g/kg. This study suggests that ash from untreated wood may be recommended for amelioration of forest soils

  5. Solution and surface chemistry of the Se(IV)-Fe(0) reactions: Effect of initial solution pH.

    Science.gov (United States)

    Xia, Xuefen; Ling, Lan; Zhang, Wei-Xian

    2017-02-01

    Aspects of solution and solid-phase reactions between selenite (Se(IV)) and nanoscale zero-valent iron (nZVI) were investigated. Experimental results on the effects of initial solution pH, formation and evolution of nZVI corrosion products, and speciation of selenium in nZVI were presented. In general, the rate of Se(IV) removal decreases with increasing initial pH. The observed rate constants of Se(IV) removal decreased from 0.3530 to 0.0364 min -1 as pH increased from 4.0 to 10.0. Composition and morphology of nZVI corrosion products and selenium species were characterized using scanning electron microscopy (SEM), X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS). Results confirmed that Se(IV) was reduced to Se(0) and Se(-II) by nZVI. Lower solution pH favored further reduction of Se(0) to Se(-II). Amorphous FeOOH, magnetite/maghemite (Fe 3 O 4 /γ-Fe 2 O 3 ) and ferrous hydroxide (Fe(OH) 2 ) were identified as the main corrosion products. Under alkaline conditions, the corrosion products were mainly of Fe(OH) 2 along with small amounts of Fe 3 O 4 , while nZVI in acidic solutions was oxidized to mostly Fe 3 O 4 and amorphous FeOOH. Furthermore, these corrosion products acted as intermediates for electron transfer and reactive/sorptive sites for Se(IV) adsorption and reduction, thus played a crucial role in the removal of aqueous Se(IV). Copyright © 2016. Published by Elsevier Ltd.

  6. New field of actinides solution chemistry; electrochemical study on actinide ion transfer at the interface of two immiscible electrolyte solutions

    Energy Technology Data Exchange (ETDEWEB)

    Kitatsuji, Yoshihiro; Yoshida, Zenko [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment; Kudo, Hiroshi [Tohoku Univ., Graduate School of Science, Sendai, Miyagi (Japan); Kihara, Sorin [Kyoto Inst. of Technolgy, Dept. of Chemistry, Kyoto (Japan)

    2002-04-01

    A novel electrochemical method on the basis of a controlled electrolysis has been developed for the study of the ion transfer at the interface of two immiscible electrolyte solutions (ITIES). The controlled-potential electrolysis for ITIES (CPEITIES) was applied to the transfer of actinide ions, and Gibbs energies for the transfer of UO{sub 2}{sup 2+} and Am{sup 3+} from aqueous solution (w) to nitrobenzene solution (nb) were determined to be 71.7 and 113 kJ mol{sup -1}, respectively. The ion transfer potentials for the facilitated transfer of UO{sub 2{sup +}} and Am{sup 3+} from w to nb in the presence of bis(diphenylphosphoryl)methane were determined, from which the stability constants of UO{sub 2}(BDPPM){sub 3}{sup 2+} and Am(BDPPM){sub 3}{sup 3+} complexes involved in the facilitated ion transfer reaction, were calculated to be 10{sup 23.9} and 10{sup 27.5}, respectively. On the basis of the results of CPEITIES, a feasibility of a new separation method, i.e., an electrolytic ion transfer separation, of actinide ions is evaluated. (author)

  7. Reduction methods and uncertainty analysis: application to a Chemistry-Transport Model for modeling and simulation of impacts

    International Nuclear Information System (INIS)

    Boutahar, Jaouad

    2004-01-01

    In an integrated impact assessment, one has to test several scenarios of the model inputs or/and to identify the effects of model input uncertainties on the model outputs. In both cases, a large number of simulations of the model is necessary. That of course is not feasible with comprehensive Chemistry-Transport Model, due to the need for huge CPU times. Two approaches may be used in order to circumvent these difficulties: The first approach consists in reducing the computational cost of the original model by building a reduced model. Two reduction techniques are used: the first method, POD, is related to the statistical behaviour of the system and is based on a proper orthogonal decomposition of the solutions. The second method, is an efficient representation of the input/output behaviour through look-up tables. It describes the output model as an expansion of finite hierarchical correlated function in terms of the input variables. The second approach is based on reducing the number of models runs required by the standard Monte Carlo methods. It characterizes the probabilistic response of the uncertain model output as an expansion of orthogonal polynomials according to model inputs uncertainties. Then the classical Monte Carlo simulation can easily be used to compute the probability density of the uncertain output. Another key point in an integrated impact assessment is to develop strategies for the reduction of emissions by computing Source/Receptor matrices for several years of simulations. We proposed here an efficient method to calculate these matrices by using the adjoint model and in particular by defining the 'representative chemical day'. All of these methods are applied to POLAIR3D, a Chemistry-Transport model developed in this thesis. (author) [fr

  8. Alteration of non-metallic barriers and evolution of solution chemistry in salt formations in Germany

    International Nuclear Information System (INIS)

    Herbert, H.J.; Becker, D.; Hagemann, S.; Meyer, Th.; Noseck, U.; Rubel, A.; Mauke, R.; Wollrath, J.

    2005-01-01

    Different Engineered Barrier Systems (EBS) materials considered in Germany for the sealing of repositories in salt formations are presented. Their long term behaviour in terms of interactions with salt solutions is discussed and evaluated. The discussed EBS materials are crushed salt, self sealing salt backfill, bentonite and salt concrete. Whereas the knowledge concerning the geochemical, geomechanical, hydrological and thermal behavior of crushed salt and salt concrete is well advanced further research is needed for other EBS materials. The self healing salt backfill has also been investigated in depth recently. In order to fully qualify this material large scale in situ experiments are still needed. The present knowledge on compacted bentonites in a salt environment is not yet sufficient for reliable predictions of the long-term performance in salt formations. The sealing concept of the low- and intermediate-level Radioactive Waste Repository Morsleben (ERAM) in a former rock salt and potash mine is presented. This concept is based on cementitious materials, i.e. salt concrete. The geochemical stability of different salt concretes in contact with brines expected in ERAM is addressed. It is shown how the results from leaching experiments and geochemical modelling are used in the safety analyses and how the chemical boundary conditions prevailing in the EBS influence the development of the permeability of the sealing system and thus control the radionuclide release. As a result of modelling the behaviour of the seals in the safety assessment it is shown, that the seals are corroded within a time span of about 20 000 years. The influence of the uncertainty in the model parameters on the safety of the repository was assessed by a variation of the initial permeability of the seal. The maximum dose rate resulting from the radionuclide release from ERAM is nearly independent of the variation of the initial permeability within four orders of magnitude. (authors)

  9. Existence of Periodic Solutions and Stability of Zero Solution of a Mathematical Model of Schistosomiasis

    Directory of Open Access Journals (Sweden)

    Lin Li

    2014-01-01

    Full Text Available A mathematical model on schistosomiasis governed by periodic differential equations with a time delay was studied. By discussing boundedness of the solutions of this model and construction of a monotonic sequence, the existence of positive periodic solution was shown. The conditions under which the model admits a periodic solution and the conditions under which the zero solution is globally stable are given, respectively. Some numerical analyses show the conditional coexistence of locally stable zero solution and periodic solutions and that it is an effective treatment by simply reducing the population of snails and enlarging the death ratio of snails for the control of schistosomiasis.

  10. Gas-Grain Models for Interstellar Anion Chemistry

    Science.gov (United States)

    Cordiner, M. A.; Charnely, S. B.

    2012-01-01

    Long-chain hydrocarbon anions C(sub n) H(-) (n = 4, 6, 8) have recently been found to be abundant in a variety of interstellar clouds. In order to explain their large abundances in the denser (prestellar/protostellar) environments, new chemical models are constructed that include gas-grain interactions. Models including accretion of gas-phase species onto dust grains and cosmic-ray-induced desorption of atoms are able to reproduce the observed anion-to-neutral ratios, as well as the absolute abundances of anionic and neutral carbon chains, with a reasonable degree of accuracy. Due to their destructive effects, the depletion of oxygen atoms onto dust results in substantially greater polyyne and anion abundances in high-density gas (with n(sub H2) approx > / cubic cm). The large abundances of carbon-chain-bearing species observed in the envelopes of protostars such as L1527 can thus be explained without the need for warm carbon-chain chemistry. The C6H(-) anion-to-neutral ratio is found to be most sensitive to the atomic O and H abundances and the electron density. Therefore, as a core evolves, falling atomic abundances and rising electron densities are found to result in increasing anion-to-neutral ratios. Inclusion of cosmic-ray desorption of atoms in high-density models delays freeze-out, which results in a more temporally stable anion-to-neutral ratio, in better agreement with observations. Our models include reactions between oxygen atoms and carbon-chain anions to produce carbon-chain-oxide species C6O, C7O, HC6O, and HC7O, the abundances of which depend on the assumed branching ratios for associative electron detachment

  11. Acid in perchloroethylene scrubber solutions used in HTGR fuel preparation processes. Analytical chemistry studies

    International Nuclear Information System (INIS)

    Lee, D.A.

    1979-02-01

    Acids and corrosion products in used perchloroethylene scrubber solutions collected from HTGR fuel preparation processes have been analyzed by several analytical methods to determine the source and possible remedy of the corrosion caused by these solutions. Hydrochloric acid was found to be concentrated on the carbon particles suspended in perchloroethylene. Filtration of carbon from the scrubber solutions removed the acid corrosion source in the process equipment. Corrosion products chemisorbed on the carbon particles were identified. Filtered perchloroethylene from used scrubber solutions contained practically no acid. It is recommended that carbon particles be separated from the scrubber solutions immediately after the scrubbing process to remove the source of acid and that an inhibitor be used to prevent the hydrolysis of perchloroethylene and the formation of acids

  12. Effects of `Environmental Chemistry' Elective Course Via Technology-Embedded Scientific Inquiry Model on Some Variables

    Science.gov (United States)

    Çalik, Muammer; Özsevgeç, Tuncay; Ebenezer, Jazlin; Artun, Hüseyin; Küçük, Zeynel

    2014-06-01

    The purpose of this study is to examine the effects of `environmental chemistry' elective course via Technology-Embedded Scientific Inquiry (TESI) model on senior science student teachers' (SSSTs) conceptions of environmental chemistry concepts/issues, attitudes toward chemistry, and technological pedagogical content knowledge (TPACK) levels. Within one group pre-test-post-test design, the study was conducted with 117 SSSTs (68 females and 49 males—aged 21-23 years) enrolled in an `environmental chemistry' elective course in the spring semester of 2011-2012 academic-years. Instruments for data collection comprised of Environmental Chemistry Conceptual Understanding Questionnaire, TPACK survey, and Chemistry Attitudes and Experiences Questionnaire. Significant increases in the SSSTs' conceptions of environmental chemistry concepts/issues, attitudes toward chemistry, and TPACK levels are attributed to the SSSTs learning how to use the innovative technologies in the contexts of the `environmental chemistry' elective course and teaching practicum. The study implies that the TESI model may serve a useful purpose in experimental science courses that use the innovative technologies. However, to generalize feasibility of the TESI model, it should be evaluated with SSSTs in diverse learning contexts.

  13. Gamma irradiation of isocitric and citric acid in aqueous solution: Relevance in prebiotic chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Negrón-Mendoza, A., E-mail: negron@nucleares.unam.mx; Ramos-Bernal, S. [Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, UNAM. Cd. Universitaria, A. P. 70-543, 04510 México, D. F. México (Mexico)

    2015-07-23

    The radiation chemistry of hydroxy acids like citric and isocitric acids is rather scarce, even though they are crucial compounds in biological systems and for food irradiation. The aim of this work is to study the radiolytic behavior of these acids focused on the interconversion induced by radiation of citric and isocitric acid into other members of the Krebs cycle. The results showed that among the products formed were succinic, malonic, malic and other acids related to metabolic pathways, and these results are correlated with its possible role in chemical evolution processes.

  14. Modeling the plasma chemistry of stratospheric Blue Jet streamers

    Science.gov (United States)

    Winkler, Holger; Notholt, Justus

    2014-05-01

    Stratospheric Blue Jets (SBJs) are upward propagating discharges in the altitude range 15-40 km above thunderstorms. The currently most accepted theory associates SBJs to the development of the streamer zone of a leader. The streamers emitted from the leader can travel for a few tens of kilometers predominantly in the vertical direction (Raizer et al., 2007). The strong electric fields at the streamer tips cause ionisation, dissociation, and excitation, and give rise to chemical perturbations. While in recent years the effects of electric discharges occurring in the mesosphere (sprites) have been investigated in a number of model studies, there are only a few studies on the impact of SBJs. However, chemical perturbations due to SBJs are of interest as they might influence the stratospheric ozone layer. We present results of detailed plasma chemistry simulations of SBJ streamers for both day-time and night-time conditions. Any effects of the subsequent leader are not considered. The model accounts for more than 500 reactions and calculates the evolution of the 88 species under the influence of the breakdown electric fields at the streamer tip. As the SBJ dynamics is outside the scope of this study, the streamer parameters are prescribed. For this purpose, electric field parameters based on Raizer et al. (2007) are used. The model is applied to the typical SBJ altitude range 15-40 km. The simulations indicate that SBJ streamers cause significant chemical perturbations. In particular, the liberation of atomic oxygen during the discharge leads to a formation of ozone. At the same time, reactive nitrogen and hydrogen radicals are produced which will cause catalytic ozone destruction. Reference: Raizer et al. (2007), J. Atmos. Solar-Terr. Phys., 69 (8), 925-938.

  15. XI International conference Problems of solvation and complex formation in solutions, and VI Conference of young scientists Theoretical and experimental chemistry of liquid-phase systems (Krestovsky readings). Summary of reports

    International Nuclear Information System (INIS)

    2011-01-01

    The collection contains materials of plenary, sectional and poster sessions, presented at the XI International conference Problems of solvation and complex formation in solutions, and VI Conference of young scientists Theoretical and experimental chemistry of liquid-phase systems (Krestovsky readings). Theoretical questions and new experimental methods of chemistry of solutions, structure and dynamics of molecular and ion-molecular systems in solution and at the phase boundary; modern aspects of applied chemistry of solutions are discussed [ru

  16. Recombinant silicateins as model biocatalysts in organosiloxane chemistry

    Science.gov (United States)

    Tabatabaei Dakhili, S. Yasin; Caslin, Stephanie A.; Faponle, Abayomi S.; Quayle, Peter; de Visser, Sam P.

    2017-01-01

    The family of silicatein enzymes from marine sponges (phylum Porifera) is unique in nature for catalyzing the formation of inorganic silica structures, which the organisms incorporate into their skeleton. However, the synthesis of organosiloxanes catalyzed by these enzymes has thus far remained largely unexplored. To investigate the reactivity of these enzymes in relation to this important class of compounds, their catalysis of Si–O bond hydrolysis and condensation was investigated with a range of model organosilanols and silyl ethers. The enzymes’ kinetic parameters were obtained by a high-throughput colorimetric assay based on the hydrolysis of 4-nitrophenyl silyl ethers. These assays showed unambiguous catalysis with kcat/Km values on the order of 2–50 min−1 μM−1. Condensation reactions were also demonstrated by the generation of silyl ethers from their corresponding silanols and alcohols. Notably, when presented with a substrate bearing both aliphatic and aromatic hydroxy groups the enzyme preferentially silylates the latter group, in clear contrast to nonenzymatic silylations. Furthermore, the silicateins are able to catalyze transetherifications, where the silyl group from one silyl ether may be transferred to a recipient alcohol. Despite close sequence homology to the protease cathepsin L, the silicateins seem to exhibit no significant protease or esterase activity when tested against analogous substrates. Overall, these results suggest the silicateins are promising candidates for future elaboration into efficient and selective biocatalysts for organosiloxane chemistry. PMID:28630316

  17. Modeling the chemistry of plasma polymerization using mass spectrometry.

    Science.gov (United States)

    Ihrig, D F; Stockhaus, J; Scheide, F; Winkelhake, Oliver; Streuber, Oliver

    2003-04-01

    The goal of the project is a solvent free painting shop. The environmental technologies laboratory is developing processes of plasma etching and polymerization. Polymerized thin films are first-order corrosion protection and primer for painting. Using pure acetylene we get very nice thin films which were not bonded very well. By using air as bulk gas it is possible to polymerize, in an acetylene plasma, well bonded thin films which are stable first-order corrosion protections and good primers. UV/Vis spectroscopy shows nitrogen oxide radicals in the emission spectra of pure nitrogen and air. But nitrogen oxide is fully suppressed in the presence of acetylene. IR spectroscopy shows only C=O, CH(2) and CH(3) groups but no nitrogen species. With the aid of UV/Vis spectra and the chemistry of ozone formation it is possible to define reactive traps and steps, molecule depletion and processes of proton scavenging and proton loss. Using a numerical model it is possible to evaluate these processes and to calculate theoretical mass spectra. Adjustment of theoretical mass spectra to real measurements leads to specific channels of polymerization which are driven by radicals especially the acetyl radical. The estimated theoretical mass spectra show the specific channels of these chemical processes. It is possible to quantify these channels. This quantification represents the mass flow through this chemical system. With respect to these chemical processes it is possible to have an idea of pollutant production processes.

  18. Influence of corrosive solutions on microhardness and chemistry of magnesium oxide /001/ surfaces

    Science.gov (United States)

    Ishigaki, H.; Miyoshi, K.; Buckley, D. H.

    1982-01-01

    X-ray photoelectron spectroscopy analyses and hardness experiments were conducted on cleaved magnesium oxide /001/ surfaces. The magnesium oxide bulk crystals were cleaved to specimen size along the /001/ surface, and indentations were made on the cleaved surface in corrosive solutions containing HCl, NaOH, or HNO3 and in water without exposing the specimen to any other environment. The results indicated that chloride (such as MgCl2) and sodium films are formed on the magnesium oxide surface as a result of interactions between an HCl-containing solution and a cleaved magnesium oxide surface. The chloride films soften the magnesium oxide surface. In this case microhardness is strongly influenced by the pH value of the solution. The lower the pH, the lower the microhardness. Sodium films, which are formed on the magnesium oxide surface exposed to an NaOH containing solution, do not soften the magnesium oxide surface.

  19. Radiation chemistry connection with the positronium formation in aqueous solution of triton X-100

    International Nuclear Information System (INIS)

    Das, S.K.; Ganguly, B.N.

    1996-01-01

    Positronium formation bears its connection to radiation chemical phenomenon. This has been demonstrated here to probe the micelle formation and further structural changes in Triton X-100 surfactant solution. (author). 6 refs., 3 figs

  20. Exact solution of super Liouville model

    International Nuclear Information System (INIS)

    Yang Zhanying; Zhao Liu; Zhen Yi

    2000-01-01

    Using Leznov-Saveliev algebraic analysis and Drinfeld-Sokolov construction, the authors obtained the explicit solutions to the super Liouville system in super covariant form and component form. The explicit solution in component form reduces naturally into the Egnchi-Hanson instanton solution of the usual Liouville equation if all the Grassmann odd components are set equal to zero

  1. Guided-Inquiry Experiments for Physical Chemistry: The POGIL-PCL Model

    Science.gov (United States)

    Hunnicutt, Sally S.; Grushow, Alexander; Whitnell, Robert

    2015-01-01

    The POGIL-PCL project implements the principles of process-oriented, guided-inquiry learning (POGIL) in order to improve student learning in the physical chemistry laboratory (PCL) course. The inquiry-based physical chemistry experiments being developed emphasize modeling of chemical phenomena. In each experiment, students work through at least…

  2. The chemistry of positronium. Part VI: inhibition and enhancement of positronium formation in aqueous solutions of halides, sulfide and thiocyanate

    International Nuclear Information System (INIS)

    Duplatre, G.; Abbe, J.C.; Maddock, A.G.; Haessler, A.

    1977-01-01

    The formation of positronium in aqueous solutions of halides, sulfide and thiocyanate has been investigated. Inhibiting and enhancing reactions of positronium formation are found. The results are discussed in terms of the spur model

  3. Effects of solution chemistry and atmosphere on leaching of alkali borosilicate glass

    International Nuclear Information System (INIS)

    Hermansson, H.P.; Christensen, H.; Clark, D.E.; Werme, L.

    1983-01-01

    The leaching behavior of two alkali-borosilicate glasses containing 9 wt % simulated fission products and 1.6 wt % uranium oxide has been studied. Samples were exposed to one of eight types of leachants including doubly distilled water, simulated ground silicate water, a brine solution, and solutions containing various concentrations of iron, aluminum or sodium maintained at either 25 0 C, 40 0 C or 90 0 C for up to 182 days. The most aggressive leachants were the solutions containing sodium (excluding brine) and simulated ground silicate water. These solutions increased the extent of leaching by a factor of 2 to 3 over that for distilled water for one of the glasses. A partially protective surface film rich in magnesium, potassium, and chlorine was formed on the glasses exposed to the brine solution. In order to evaluate the effects of atmosphere on leaching, samples were also immersed in doubly distilled water over which the relative concentrations of oxygen, nitrogen and carbon dioxide were varied. Increasing the carbon dioxide concentration from 0 to 50% resulted in a factor of 3 increase in the leaching rate

  4. Pore solution chemistry of simulated low-level liquid waste incorporated in cement grouts

    International Nuclear Information System (INIS)

    Kruger, A.A.

    1995-12-01

    Expressed pore solutions from simulated low level liquid waste cement grouts cured at room temperature, 50 degree C and 90 degree C for various duration were analyzed by standard chemical methods and ion chromatography. The solid portions of the grouts were formulated with portland cement, fly ash, slag, and attapulgite clay in the ratios of 3:3:3:1. Two different solutions simulating off-gas condensates expected from vitrification of Hanford low level tank wastes were made. One is highly alkaline and contains the species Na + , P0 4 3- , N0 2 - , NO 3 - and OH - . The other is carbonated and contains the species, Na + , PO 4 3- , NO 2 - , NO 3 - , and CO 3 2- . In both cases phosphate rapidly disappeared from the pore solution, leaving behind sodium in the form of hydroxide. The carbonates were also removed from the pore solution to form calcium carbonate and possibly calcium monocarboaluminate. These reactions resulted in the increase of hydroxide ion concentration in the early period. Subsequently there was a significant reduction OH - and Na + ion concentrations. In contrast high concentration of N0 2 - and N0 3 - were retained in the pore solution indefinitely

  5. Vortex solutions in a Witten-type model

    International Nuclear Information System (INIS)

    Itaya, Satoru; Sawado, Nobuyuki; Suzuki, Michitaka

    2014-01-01

    Straight line vortex solutions in a Witten's superconducting string model are studied. The model has many parameters and this is the main reason of the complexity. We argue the precise conditions of the parameters for finding the solutions of the model. We obtain the rotationally symmetric solutions for the winding numbers m = 1 - 4 with/without the gauge field. For the higher winding numbers, an energy minimization algorithm is used to investigate non-rotational solutions

  6. An algorithm for variational data assimilation of contact concentration measurements for atmospheric chemistry models

    Science.gov (United States)

    Penenko, Alexey; Penenko, Vladimir

    2014-05-01

    Contact concentration measurement data assimilation problem is considered for convection-diffusion-reaction models originating from the atmospheric chemistry study. High dimensionality of models imposes strict requirements on the computational efficiency of the algorithms. Data assimilation is carried out within the variation approach on a single time step of the approximated model. A control function is introduced into the source term of the model to provide flexibility for data assimilation. This function is evaluated as the minimum of the target functional that connects its norm to a misfit between measured and model-simulated data. In the case mathematical model acts as a natural Tikhonov regularizer for the ill-posed measurement data inversion problem. This provides flow-dependent and physically-plausible structure of the resulting analysis and reduces a need to calculate model error covariance matrices that are sought within conventional approach to data assimilation. The advantage comes at the cost of the adjoint problem solution. This issue is solved within the frameworks of splitting-based realization of the basic convection-diffusion-reaction model. The model is split with respect to physical processes and spatial variables. A contact measurement data is assimilated on each one-dimensional convection-diffusion splitting stage. In this case a computationally-efficient direct scheme for both direct and adjoint problem solution can be constructed based on the matrix sweep method. Data assimilation (or regularization) parameter that regulates ratio between model and data in the resulting analysis is obtained with Morozov discrepancy principle. For the proper performance the algorithm takes measurement noise estimation. In the case of Gaussian errors the probability that the used Chi-squared-based estimate is the upper one acts as the assimilation parameter. A solution obtained can be used as the initial guess for data assimilation algorithms that assimilate

  7. Ant-mediated effects on spruce litter decomposition, solution chemistry, and microbial activity

    DEFF Research Database (Denmark)

    Stadler, B.; Schramm, Andreas; Kalbitz, K.

    2006-01-01

    the effects of ants and aphid honeydew on litter solution of Norway spruce, microbial enzyme activities, and needle decomposition in a field and greenhouse experiment during summer 2003. In the field, low ant densities had relatively little effects on litter solution 30 cm away from a tree trunk...... and %N were not affected by ants or honeydew. Our results suggest that ants have a distinct and immediate effect on solution composition and microbial activity in the litter layer indicating accelerated litter decay whereas the effect of honeydew was insignificant. Keywords: Ants; Decomposition; Formica......Forest management practices often generate clear-cut patches, which may be colonized by ants not present in the same densities in mature forests. In addition to the associated changes in abiotic conditions ants can initiate processes, which do not occur in old-growth stands. Here, we analyse...

  8. The impact of solution chemistry of electrolyte on the sorption of pentachlorophenol and phenanthrene by natural hematite nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Zeng, Fanfeng; He, Yan, E-mail: yhe2006@zju.edu.cn; Lian, Zhenghua; Xu, Jianming, E-mail: jmxu@zju.edu.cn

    2014-01-01

    Hematite nanoparticles (NPs) were studied as a sorbent for hydrophobic organic contaminants (OCs) under natural ambient conditions through specially designed contrasting solution chemistry of electrolyte. Ionizable pentachlorophenol (PCP) and non-ionizable phenanthrene (PHE) were selected as representative OCs. The sorption capacities of PCP and PHE were pH-dependent, and a larger amount of PCP was sorbed at pH values below its pK{sub a} (4.75). However, the PHE sorption capacity was higher at relatively high or low pHs (e.g. below 4.0 and above 10.0), possibly due to the larger available surface area of the hematite NPs, caused by the higher values of net charges and charge density. Changes in pH might thus affect the sorption of OCs by hematite NPs, through modification of the surface characteristics of the sorbent and the electronic properties of the sorbate molecules. The influence of different ionic strengths indicated that the amounts of PCP and PHE sorbed by hematite NPs decreased as a concentration function of different types of ions (e.g. Na{sup +}, K{sup +}, Mg{sup 2 +} and Ca{sup 2 +}), with the underlying mechanism possibly being due to four interactions i.e. hydrogen-bonding, competitive sorption by ions in the ambient solution, screening effects and aggregation effects. The results confirmed that the surface chemistry of hematite NPs, the chemical properties of PCP and PHE, and solution chemistry (e.g. pH and ionic strength) of the electrolyte all played an important role in PCP and PHE sorption by hematite NPs. By comparison of both sorption capacity and ecologic advantages, our results suggested that natural hematite NPs would be more competitive and efficient for PCP and PHE sorption than engineered NPs. This finding increases our knowledge regarding the environmental function of natural NPs (such as hematite NPs) for OC remediation through manipulating their interfacial behavior. - Highlights: •Hematite NPs was tested for PCP/PHE sorption under

  9. Plutonium chemistry: a synthesis of experimental data and a quantitative model for plutonium oxide solubility

    International Nuclear Information System (INIS)

    Haschke, J.M.; Oversby, V.M.

    2002-01-01

    The chemistry of plutonium is important for assessing potential behavior of radioactive waste under conditions of geologic disposal. This paper reviews experimental data on dissolution of plutonium oxide solids, describes a hybrid kinetic-equilibrium model for predicting steady-state Pu concentrations, and compares laboratory results with predicted Pu concentrations and oxidation-state distributions. The model is based on oxidation of PuO 2 by water to produce PuO 2+x , an oxide that can release Pu(V) to solution. Kinetic relationships between formation of PuO 2+x , dissolution of Pu(V), disproportionation of Pu(V) to Pu(IV) and Pu(VI), and reduction of Pu(VI) are given and used in model calculations. Data from tests of pyrochemical salt wastes in brines are discussed and interpreted using the conceptual model. Essential data for quantitative modeling at conditions relevant to nuclear waste repositories are identified and laboratory experiments to determine rate constants for use in the model are discussed

  10. The radiation chemistry of aqueous solutions of sodium 9,10-anthraquinone-2-sulfonate

    International Nuclear Information System (INIS)

    Burchill, C.E.; Smith, D.M.; Charlton, J.L.

    1976-01-01

    The 60 Co γ-radiolysis of aqueous solutions of sodium 9,10-anthraquinone-2-sulfonate has been studied in acidic, unbuffered, and alkaline conditions and with addition of N 2 O and 2-propanol. Mechanisms are proposed to account for the yields of H 2 O 2 and hydroxylated anthraquinone sulfonates. In neutral solution, in the absence of O 2 , the OH and e - adducts undergo preferential cross termination. Reduction of the OH adduct leads to dehydration and regeneration of the quinone. (author)

  11. Solution of problem of determining spin properties of molecules in unitary formalism of quantum chemistry

    International Nuclear Information System (INIS)

    Klimko, G.T.; Luzanov, A.V.

    1988-01-01

    An analysis has been made of the problem of calculating one- and two-particle spin densities, which are needed in calculations of spin-orbit and spin-spin coupling. The proposed solution is oriented toward the application of computational algorithms using unitary group representations; the solution consists of explicit expressions for the matrix elements of spin density operators in terms of the means of products of spin-free generators. This has eliminated a serious problem encountered previously in determining spin characteristics of molecules within the framework of unitary formalism

  12. The Chemistry of Atmosphere-Forest Exchange (CAFE Model – Part 1: Model description and characterization

    Directory of Open Access Journals (Sweden)

    G. M. Wolfe

    2011-01-01

    Full Text Available We present the Chemistry of Atmosphere-Forest Exchange (CAFE model, a vertically-resolved 1-D chemical transport model designed to probe the details of near-surface reactive gas exchange. CAFE integrates all key processes, including turbulent diffusion, emission, deposition and chemistry, throughout the forest canopy and mixed layer. CAFE utilizes the Master Chemical Mechanism (MCM and is the first model of its kind to incorporate a suite of reactions for the oxidation of monoterpenes and sesquiterpenes, providing a more comprehensive description of the oxidative chemistry occurring within and above the forest. We use CAFE to simulate a young Ponderosa pine forest in the Sierra Nevada, CA. Utilizing meteorological constraints from the BEARPEX-2007 field campaign, we assess the sensitivity of modeled fluxes to parameterizations of diffusion, laminar sublayer resistance and radiation extinction. To characterize the general chemical environment of this forest, we also present modeled mixing ratio profiles of biogenic hydrocarbons, hydrogen oxides and reactive nitrogen. The vertical profiles of these species demonstrate a range of structures and gradients that reflect the interplay of physical and chemical processes within the forest canopy, which can influence net exchange.

  13. Modular coupling of transport and chemistry: theory and model applications

    International Nuclear Information System (INIS)

    Pfingsten, W.

    1994-06-01

    For the description of complex processes in the near-field of a radioactive waste repository, the coupling of transport and chemistry is necessary. A reason for the relatively minor use of coupled codes in this area is the high amount of computer time and storage capacity necessary for calculations by conventional codes, and lack of available data. The simple application of the sequentially coupled code MCOTAC, which couples one-dimensional advective, dispersive and diffusive transport with chemical equilibrium complexation and precipitation/dissolution reactions in a porous medium, shows some promising features with respect to applicability to relevant problems. Transport, described by a random walk of multi-species particles, and chemical equilibrium calculations are solved separately, coupled only by an exchange term to ensure mass conservation. The modular-structured code was applied to three problems: a) incongruent dissolution of hydrated silicate gels, b) dissolution of portlandite and c) calcite dissolution and hypothetical dolomite precipitation. This allows for a comparison with other codes and their applications. The incongruent dissolution of cement phases, important for degradation of cementitious materials in a repository, can be included in the model without the problems which occur with a directly coupled code. The handling of a sharp multi-mineral front system showed a much faster calculation time compared to a directly coupled code application. Altogether, the results are in good agreement with other code calculations. Hence, the chosen modular concept of MCOTAC is more open to an easy extension of the code to include additional processes like sorption, kinetically controlled processes, transport in two or three spatial dimensions, and adaptation to new developments in computing (hardware and software), an important factor for applicability. (author) figs., tabs., refs

  14. Exploring Fundamental Concepts in Aqueous Solution Conductivity: A General Chemistry Laboratory Exercise

    Science.gov (United States)

    Nyasulu, Frazier; Stevanov, Kelly; Barlag, Rebecca

    2010-01-01

    Using a conductivity sensor, a temperature sensor, and a datalogger, fundamental factors that affect conductivity are explored. These factors are (i) concentration, (ii) temperature, (iii) ion charge, and (iv) size and or mass of anion. In addition, the conductivities of a number of other solutions are measured. This lab has been designed to…

  15. Changes in soil solution chemistry of Andisols following invasion by bracken fern

    Science.gov (United States)

    J. L. Johnson-Maynard; P. A. McDaniel; D. E. Ferguson; A. L. Falen

    1998-01-01

    Disturbed areas within the Grand Fir Mosaic (GFM) ecosystem of northern Idaho show little to no natural conifer regeneration. Clear-cut sites are invaded quickly by bracken fern successional communities and seem to be in an arrested state of secondary succession. This study compared the soil solution composition of Andisols supporting bracken fern successional...

  16. Modeling of iodine radiation chemistry in the presence of organic compounds

    International Nuclear Information System (INIS)

    Taghipour, Fariborz; Evans, Greg J.

    2002-01-01

    A kinetic-based model was developed that simulates the radiation chemistry of iodine in the presence of organic compounds. The model's mechanistic description of iodine chemistry and generic semi-mechanistic reactions for various classes of organics, provided a reasonable representation of experimental results. The majority of the model and experimental results of iodine volatilization rates were in agreement within an order of magnitude

  17. High-Latitude Stratospheric Sensitivity to QBO Width in a Chemistry-Climate Model with Parameterized Ozone Chemistry

    Science.gov (United States)

    Hurwitz, M. M.; Braesicke, P.; Pyle, J. A.

    2010-01-01

    In a pair of idealized simulations with a simplified chemistry-climate model, the sensitivity of the wintertime Arctic stratosphere to variability in the width of the quasi-biennial oscillation (QBO) is assessed. The width of the QBO appears to have equal influence on the Arctic stratosphere as does the phase (i.e. the Holton-Tan mechanism). In the model, a wider QBO acts like a preferential shift toward the easterly phase of the QBO, where zonal winds at 60 N tend to be relatively weaker, while 50 hPa geopotential heights and polar ozone values tend to be higher.

  18. Stochastic dynamics modeling solute transport in porous media modeling solute transport in porous media

    CERN Document Server

    Kulasiri, Don

    2002-01-01

    Most of the natural and biological phenomena such as solute transport in porous media exhibit variability which can not be modeled by using deterministic approaches. There is evidence in natural phenomena to suggest that some of the observations can not be explained by using the models which give deterministic solutions. Stochastic processes have a rich repository of objects which can be used to express the randomness inherent in the system and the evolution of the system over time. The attractiveness of the stochastic differential equations (SDE) and stochastic partial differential equations (SPDE) come from the fact that we can integrate the variability of the system along with the scientific knowledge pertaining to the system. One of the aims of this book is to explaim some useufl concepts in stochastic dynamics so that the scientists and engineers with a background in undergraduate differential calculus could appreciate the applicability and appropriateness of these developments in mathematics. The ideas ...

  19. Radiation chemistry of salicylic and methyl substituted salicylic acids: Models for the radiation chemistry of pharmaceutical compounds

    International Nuclear Information System (INIS)

    Ayatollahi, Shakiba; Kalnina, Daina; Song, Weihua; Turks, Maris; Cooper, William J.

    2013-01-01

    Salicylic acid and its derivatives are components of many medications and moieties found in numerous pharmaceutical compounds. They have been used as models for various pharmaceutical compounds in pharmacological studies, for the treatment of pharmaceuticals and personal care products (PPCPs), and, reactions with natural organic matter (NOM). In this study, the radiation chemistry of benzoic acid, salicylic acid and four methyl substituted salicylic acids (MSA) is reported. The absolute bimolecular reaction rate constants for hydroxyl radical reaction with benzoic and salicylic acids as well as 3-methyl-, 4-methyl-, 5-methyl-, and 6-methyl-salicylic acid were determined (5.86±0.54)×10 9 , (1.07±0.07)×10 10 , (7.48±0.17)×10 9 , (7.31±0.29)×10 9 , (5.47±0.25)×10 9 , (6.94±0.10)×10 9 (M −1 s −1 ), respectively. The hydrated electron reaction rate constants were measured (3.02±0.10)×10 9 , (8.98±0.27)×10 9 , (5.39±0.21)×10 9 , (4.33±0.17)×10 9 , (4.72±0.15)×10 9 , (1.42±0.02)×10 9 (M −1 s −1 ), respectively. The transient absorption spectra for the six model compounds were examined and their role as model compounds for the radiation chemistry of pharmaceuticals investigated. - Highlights: • Free radical chemistry of salicylic and 4 methyl salicylic acids is investigated. • The transient absorptions spectra for model compounds are measured. • Absolute bimolecular reaction rate constants for hydroxyl radical are determined. • Solvated electron reaction rate constants are calculated. • The use of salicylic acids as models for pharmaceuticals is explored

  20. Organic chemistry in the atmosphere. [laboratory modeling of Titan atmosphere

    Science.gov (United States)

    Sagan, C.

    1974-01-01

    The existence of an at least moderately complex organic chemistry on Titan is stipulated based on clear evidence of methane, and at least presumptive evidence of hydrogen in its atmosphere. The ratio of methane to hydrogen is the highest of any atmosphere in the solar system. Irradiation of hydrogen/methane mixtures produces aromatic and aliphatic hydrocarbons. A very reasonable hypothesis assumes that the red cloud cover of Titan is made of organic chemicals. Two-carbon hydrocarbons experimentally produced from irradiated mixtures of methane, ammonia, water, and hydrogen bear out the possible organic chemistry of the Titanian environment.

  1. The Extrapolar SWIFT model (version 1.0): fast stratospheric ozone chemistry for global climate models

    Science.gov (United States)

    Kreyling, Daniel; Wohltmann, Ingo; Lehmann, Ralph; Rex, Markus

    2018-03-01

    The Extrapolar SWIFT model is a fast ozone chemistry scheme for interactive calculation of the extrapolar stratospheric ozone layer in coupled general circulation models (GCMs). In contrast to the widely used prescribed ozone, the SWIFT ozone layer interacts with the model dynamics and can respond to atmospheric variability or climatological trends.The Extrapolar SWIFT model employs a repro-modelling approach, in which algebraic functions are used to approximate the numerical output of a full stratospheric chemistry and transport model (ATLAS). The full model solves a coupled chemical differential equation system with 55 initial and boundary conditions (mixing ratio of various chemical species and atmospheric parameters). Hence the rate of change of ozone over 24 h is a function of 55 variables. Using covariances between these variables, we can find linear combinations in order to reduce the parameter space to the following nine basic variables: latitude, pressure altitude, temperature, overhead ozone column and the mixing ratio of ozone and of the ozone-depleting families (Cly, Bry, NOy and HOy). We will show that these nine variables are sufficient to characterize the rate of change of ozone. An automated procedure fits a polynomial function of fourth degree to the rate of change of ozone obtained from several simulations with the ATLAS model. One polynomial function is determined per month, which yields the rate of change of ozone over 24 h. A key aspect for the robustness of the Extrapolar SWIFT model is to include a wide range of stratospheric variability in the numerical output of the ATLAS model, also covering atmospheric states that will occur in a future climate (e.g. temperature and meridional circulation changes or reduction of stratospheric chlorine loading).For validation purposes, the Extrapolar SWIFT model has been integrated into the ATLAS model, replacing the full stratospheric chemistry scheme. Simulations with SWIFT in ATLAS have proven that the

  2. Physico-chemistry of adsorption of copper, nickel and cobalt on lignite from ammoniacal solutions

    International Nuclear Information System (INIS)

    Khattak, M.I.

    2004-01-01

    The present paper deals with a process developed for lignite adsorption that can be used to prevent the hard scale formation during distillation of NH/sub 3/ and CO/sub 2/, recover Cu, Ni and Cr from dilute solutions, Cu and NH/sub 3/ from waste effluent containing SO/sub 4/ radicals, separate Cu (NH/sub 3/)/sub 4//sup +2/ and AsO/sub 4//sup -3/ from ammonial solutions and recover Cu, Ni and Co from ore pulps. In additions to the study of the adsorptions of M, NH/sub 3/ and CO/sub 2/ on lignite with caustic soda) was also investigated. Changes of the functional groups of humic acid its salt, before and after the adsorption, were examined by infrared adsorption analysis. (author)

  3. Radiation chemistry of the aqueous aluminium nitrate solution (Preprint no. RC-26)

    International Nuclear Information System (INIS)

    Kalkar, C.D.; Date, D.B.

    1991-01-01

    Radiolysis of aqueous aluminium nitrate solution is studied as a function of concentration in the range 10 -4 M to 10 -1 M. The stable radiolytic product of nitrate radiolysis is nitrite. The yield of nitrite linearly increases with absorbed dose. The G(NO 2 ) values are determined at various concentrations of aluminium nitrate. A suitable mechanism is proposed to explain the observed G-value for the reduction of nitrate to nitrite. (author). 6 refs., 1 tab

  4. Aspects of the structure and solution chemistry of some technetium-tripolyphosphate complexes

    International Nuclear Information System (INIS)

    Miller, G.G.

    1983-01-01

    Several distinctly different complexes of Tc(III) and Tc(IV) with the ligand tripolyphosphate were prepared and studied electrochemically. In acidic solution, a transient Tc(III) species was observed, the electrochemical behavior of which proves that it is not monomeric in Tc and strongly suggests that it is a dimer. This material is radically different in its polarographic behavior from the Tc(III) complex resulting from the controlled potential electrolysis of TcO 4 - at a mercury pool cathode in the same electrolyte. The latter, air sensitive, complex can be reversibly oxidized to a Tc(IV) complex which is stable towards further oxidation but which undergoes hydrolysis in both acidic and alkaline media. The rate law for the hydrolysis in basic solution is: rate = 582 I mol -1 min -1 [Tc(IV)][OH - ]. The hydrolytic reaction in acidic solution is accelerated by hydrogen ion, indicating that a mechanism different from that in basic media is involved. Tc(IV) tripolyphosphate complexes prepared by ligand exchange reactions of TcBr 6 2- were shown by polarography to be different from the complexes prepared electrochemically. The gel permeation chromatographic behavior of one ligand substitution product showed it to be polymeric with a limiting tripolyphosphate to technetium ratio of 1:1

  5. Classical and Weak Solutions for Two Models in Mathematical Finance

    Science.gov (United States)

    Gyulov, Tihomir B.; Valkov, Radoslav L.

    2011-12-01

    We study two mathematical models, arising in financial mathematics. These models are one-dimensional analogues of the famous Black-Scholes equation on finite interval. The main difficulty is the degeneration at the both ends of the space interval. First, classical solutions are studied. Positivity and convexity properties of the solutions are discussed. Variational formulation in weighted Sobolev spaces is introduced and existence and uniqueness of the weak solution is proved. Maximum principle for weak solution is discussed.

  6. Optimisation-Based Solution Methods for Set Partitioning Models

    DEFF Research Database (Denmark)

    Rasmussen, Matias Sevel

    The scheduling of crew, i.e. the construction of work schedules for crew members, is often not a trivial task, but a complex puzzle. The task is complicated by rules, restrictions, and preferences. Therefore, manual solutions as well as solutions from standard software packages are not always su......_cient with respect to solution quality and solution time. Enhancement of the overall solution quality as well as the solution time can be of vital importance to many organisations. The _elds of operations research and mathematical optimisation deal with mathematical modelling of di_cult scheduling problems (among...... other topics). The _elds also deal with the development of sophisticated solution methods for these mathematical models. This thesis describes the set partitioning model which has been widely used for modelling crew scheduling problems. Integer properties for the set partitioning model are shown...

  7. Theoretical modelling of actinide spectra in solution

    International Nuclear Information System (INIS)

    Danilo, Cecile

    2009-01-01

    The framework of this PhD is the interpretation of Nuclear Magnetic Relaxation Dispersion experiments performed on solvated U"4"+, NpO_2"+ and PuO_2"2"+, which all have a f"2 configuration. Unexpectedly the two actinyl ions have a much higher relaxivity than U"4"+,. One possible explanation is that the electronic relaxation rate is faster for Uranium(IV) than for the actinyl ions. We address this problem by exploring the electronic spectrum of the three compounds in gas phase and in solution with a two-step SOCI (Spin-Orbit Configuration-Interaction) method. The influence of electron correlation (treated in the first step) and spin-orbit relaxation effects (considered in the second step) has been discussed thoroughly. Solvent effects have been investigated as well. Another issue that has been questioned is the accuracy of Density Functional Theory for the study of actinide species. This matter has been discussed by comparing its performance to wave-function based correlated methods. The chemical problem chosen was the water exchange in [UO_2"2"+ (H_2O)_5]. We looked at the associative and at the dissociative mechanisms using a model with one additional water in the second hydration sphere. The last part of the thesis dealt with the spectroscopy of coordinated Uranyl(V). Absorption spectrum of Uranyl(V) with various ligands has been recorded. The first sharp absorption bands in the Near-Infrared region were assigned to the Uranium centered 5f-5f transitions, but uncertainties remained for the assignment of transitions observed in the Visible region. We computed the spectra of naked UO_2"+ and [UO_2(CO_3)_3]"5"- to elucidate the spectral changes induced by the carbonate ligands. (author) [fr

  8. Chemistry of solutions from the 13°N East Pacific Rise hydrothermal site

    Science.gov (United States)

    Michard, G.; Albarède, F.; Michard, A.; Minster, J.-F.; Charlou, J.-L.; Tan, N.

    1984-03-01

    Ten samples were recovered by the submersible "Cyana" submersible from two groups of hydrothermal vents located 2600 m deep along the East Pacific Rise at 13°N. The maximum measured temperature was 317°C and minimum pH 3.8. A systematic determination of major and trace elements has been carried out and mixing lines between a high-temperature component (HTC) and seawater are observed. The water chemistry of the HTC slightly differs for several elements at the two sites. This HTC is deprived of SO 4 and Mg and is greatly enriched in most other species. Maximum concentrations are (in units per kg): Cl = 0.72mol; Br = 1.1mmol; Na = 0.55mol; K = 29mmol; Rb = 14 μmol; Ca = 52mmol; Sr = 170 μmol; Mn = 750 μmol; Fe = 1mmol; Al = 15 μmol; Si = 21mmol. For many elements, the magnitude of the anomaly relative to seawater does not compare with the results obtained from the Galapagos or East Pacific Rise 21°N. The enrichment of cations relative to seawater is likely related to the huge Cl excess through charge balance. The Br/Cl ratio is close to that for seawater. However, it is not clear whether the Cl excess is due to gas release or basalt hydration (formation of amphibole chlorite or epidote). P-T dependence of SiO 2 solubility suggests that water-rock interaction last occurred at a depth in excess of 1 km below the sea floor. A mixing line of 87Sr/ 86Sr vs. Mg/Sr demonstrates that the HTCs have a nearly identical 87Sr/ 86Sr ratio of 0.7041 for both sites. A water/rock ratio of about 5 is inferred, which differs from the 1.5 value obtained at 21°N.

  9. Computational Modeling of the Optical Rotation of Amino Acids: An "in Silico" Experiment for Physical Chemistry

    Science.gov (United States)

    Simpson, Scott; Autschbach, Jochen; Zurek, Eva

    2013-01-01

    A computational experiment that investigates the optical activity of the amino acid valine has been developed for an upper-level undergraduate physical chemistry laboratory course. Hybrid density functional theory calculations were carried out for valine to confirm the rule that adding a strong acid to a solution of an amino acid in the l…

  10. Land cover controls on summer discharge and runoff solution chemistry of semi-arid urban catchments

    Science.gov (United States)

    Gallo, Erika L.; Brooks, Paul D.; Lohse, Kathleen A.; McLain, Jean E. T.

    2013-04-01

    SummaryRecharge of urban runoff to groundwater as a stormwater management practice has gained importance in semi-arid regions where water resources are scarce and urban centers are growing. Despite this trend, the importance of land cover in controlling semi-arid catchment runoff quantity and quality remains unclear. Here we address the question: How do land cover characteristics control the amount and quality of storm runoff in semi-arid urban catchments? We monitored summertime runoff quantity and quality from five catchments dominated by distinct urban land uses: low, medium, and high density residential, mixed use, and commercial. Increasing urban land cover increased runoff duration and the likelihood that a rainfall event would result in runoff, but did not increase the time to peak discharge of episodic runoff. The effect of urban land cover on hydrologic responses was tightly coupled to the magnitude of rainfall. At distinct rainfall thresholds, roads, percent impervious cover and the stormwater drainage network controlled runoff frequency, runoff depth and runoff ratios. Contrary to initial expectations, runoff quality did not vary in repose to impervious cover or land use. We identified four major mechanisms controlling runoff quality: (1) variable solute sourcing due to land use heterogeneity and above ground catchment connectivity; (2) the spatial extent of pervious and biogeochemically active areas; (3) the efficiency of overland flow and runoff mobilization; and (4) solute flushing and dilution. Our study highlights the importance of the stormwater drainage systems characteristics in controlling urban runoff quantity and quality; and suggests that enhanced wetting and in-stream processes may control solute sourcing and retention. Finally, we suggest that the characteristics of the stormwater drainage system should be integrated into stormwater management approaches.

  11. Analytical chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Chae, Myeong Hu; Lee, Hu Jun; Kim, Ha Seok

    1989-02-15

    This book give explanations on analytical chemistry with ten chapters, which deal with development of analytical chemistry, the theory of error with definition and classification, sample and treatment gravimetry on general process of gravimetry in aqueous solution and non-aqueous solution, precipitation titration about precipitation reaction and types, complexometry with summary and complex compound, oxidation-reduction equilibrium on electrode potential and potentiometric titration, solvent extraction and chromatograph and experiment with basic operation for chemical experiment.

  12. Analytical chemistry

    International Nuclear Information System (INIS)

    Chae, Myeong Hu; Lee, Hu Jun; Kim, Ha Seok

    1989-02-01

    This book give explanations on analytical chemistry with ten chapters, which deal with development of analytical chemistry, the theory of error with definition and classification, sample and treatment gravimetry on general process of gravimetry in aqueous solution and non-aqueous solution, precipitation titration about precipitation reaction and types, complexometry with summary and complex compound, oxidation-reduction equilibrium on electrode potential and potentiometric titration, solvent extraction and chromatograph and experiment with basic operation for chemical experiment.

  13. Water and Aqueous Solutions: Simple Non-Speculative Model Approach

    Czech Academy of Sciences Publication Activity Database

    Nezbeda, Ivo; Jirsák, Jan

    2011-01-01

    Roč. 13, č. 44 (2011), s. 19689-19703 ISSN 1463-9076 R&D Projects: GA AV ČR IAA400720802; GA AV ČR IAA200760905 Institutional research plan: CEZ:AV0Z40720504 Keywords : molecular modeling of water * separation * perturbation Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.573, year: 2011

  14. Periodic solutions of nonautonomous differential systems modeling obesity population

    Energy Technology Data Exchange (ETDEWEB)

    Arenas, Abraham J. [Departamento de Matematicas y Estadistica, Universidad de Cordoba Monteria (Colombia)], E-mail: aarenas@sinu.unicordoba.edu.co; Gonzalez-Parra, Gilberto [Departamento de Calculo, Universidad de los Andes, Merida (Venezuela, Bolivarian Republic of)], E-mail: gcarlos@ula.ve; Jodar, Lucas [Instituto de Matematica Multidisciplinar, Universidad Politecnica de Valencia Edificio 8G, 2o, 46022 Valencia (Spain)], E-mail: ljodar@imm.upv.es

    2009-10-30

    In this paper we study the periodic behaviour of the solutions of a nonautonomous model for obesity population. The mathematical model represented by a nonautonomous system of nonlinear ordinary differential equations is used to model the dynamics of obese populations. Numerical simulations suggest periodic behaviour of subpopulations solutions. Sufficient conditions which guarantee the existence of a periodic positive solution are obtained using a continuation theorem based on coincidence degree theory.

  15. Periodic solutions of nonautonomous differential systems modeling obesity population

    International Nuclear Information System (INIS)

    Arenas, Abraham J.; Gonzalez-Parra, Gilberto; Jodar, Lucas

    2009-01-01

    In this paper we study the periodic behaviour of the solutions of a nonautonomous model for obesity population. The mathematical model represented by a nonautonomous system of nonlinear ordinary differential equations is used to model the dynamics of obese populations. Numerical simulations suggest periodic behaviour of subpopulations solutions. Sufficient conditions which guarantee the existence of a periodic positive solution are obtained using a continuation theorem based on coincidence degree theory.

  16. Chemistry and physics

    International Nuclear Information System (INIS)

    Broerse, J.J.; Barendsen, G.W.; Kal, H.B.; Kogel, A.J. van der

    1983-01-01

    This book contains the extended abstracts of the contributions of the poster workshop sessions on chemistry and physics of the 7th international congress of radiation research. They cover the following main topics: primary processes in radiation physics and chemistry, general chemistry in radiation chemistry, DNA and model systems in radiation chemistry, molecules of biological interest in radiation chemistry, techniques in radiation chemistry, hot atom chemistry. refs.; figs.; tabs

  17. Meltwater chemistry and solute export from a Greenland ice sheet catchment, Watson River, West Greenland

    DEFF Research Database (Denmark)

    Yde, Jacob C.; Knudsen, N. Tvis; Hasholt, Bent

    2014-01-01

    –2010 for the Watson River sector of the GrIS that drains into the fjord Kangerlussuaq. The hydrochemistry is dominated by Ca2+ and HCO3− with a relatively high molar K+/Na+ ratio of 0.6 ± 0.1, typical for meltwaters draining a gneissic lithology. Low molar Ca2+/Na+ and Mg2+/Na+ ratios indicate that weathering....... However, when normalized by discharge the denudation rates are comparable to other Arctic sites. When extrapolating the results from the Watson River catchment to the entire Greenland for 2007–2010, the solute export from Greenland meltwater varied between 7.1 × 106 and 7.8 × 106 tons, whilst the major...

  18. Another intermediate in the photochemistry and radiation chemistry of alkaline aqueous solutions

    International Nuclear Information System (INIS)

    Telser, T.; Schindewolf, U.

    1985-01-01

    By UV flash photolytic and pulse radiolytic experiments of aqueous alkaline solutions we confirm older experiments of Walker et al. and Hart et al., showing that the decay of hydrated electrons gives rise to another intermediate X which by light absorption revives hydrated electrons again. X is formed by a reaction of 1. order with respect to hydrated electrons, the rate of its formation increases with pH, and it decays by a second order process with a rate constant not exceeding 5 . 10 9 M -1 sec -1 , probably leading to hydrogen (e - ->X; 2X->H 2 ). X has maximum light absorption around 270 nm with an extinction coefficient of about 5000 M -1 cm -1 . We will not speculate about the nature of X. (orig.)

  19. Guest-host chemistry with dendrimers—binding of carboxylates in aqueous solution

    DEFF Research Database (Denmark)

    Ficker, Mario; Petersen, Johannes Fabritius; Hansen, Jon Stefan

    2015-01-01

    Recognition and binding of anions in water is difficult due to the ability of water molecules to form strong hydrogen bonds and to solvate the anions. The complexation of two different carboxylates with 1-(4-carbomethoxypyrrolidone)-terminated PAMAM dendrimers was studied in aqueous solution using...... the carboxylate-dendrimer interaction selectively. The binding stoichiometry for 3-hydroxy-2-naphthoate was found to be two strongly bound guest molecules per dendrimer and an additional 40 molecules with weak binding affinity. The NOESY NMR showed a clear binding correlation of sodium 3-hydroxy-2-naphthoate...... with the lyophilic dendrimer core, possibly with the two high affinity guest molecules. In comparison, sodium 2-naphthoate showed a weaker binding strength and had a stoichiometry of two guests per dendrimer with no additional weakly bound guests. This stronger dendrimer interaction with sodium 3-hydroxy-2...

  20. Antimicrobial activities of CuO films deposited on Cu foils by solution chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Ekthammathat, Nuengruethai [Department of Chemistry, Faculty of Science, Chiang Mai University, Chiang Mai 50200 (Thailand); Thongtem, Titipun, E-mail: ttpthongtem@yahoo.com [Department of Chemistry, Faculty of Science, Chiang Mai University, Chiang Mai 50200 (Thailand); Materials Science Research Center, Faculty of Science, Chiang Mai University, Chiang Mai 50200 (Thailand); Thongtem, Somchai, E-mail: schthongtem@yahoo.com [Department of Physics and Materials Science, Faculty of Science, Chiang Mai University, Chiang Mai 50200 (Thailand); Materials Science Research Center, Faculty of Science, Chiang Mai University, Chiang Mai 50200 (Thailand)

    2013-07-15

    Monoclinic CuO thin films on Cu foils were successfully synthesized by a simple wet chemical method in alkaline solution with the pH of 13 at room temperature for different lengths of time. The as-synthesized thin films were characterized by X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, scanning electron microscopy (SEM), transmission electron microscopy (TEM) and selected area electron diffraction (SAED). Formation mechanism of the phase and morphologies was also discussed according to the experimental results. In this research, assemblies of pure CuO nanospindles with different orientations containing in the thin film synthesized for 2 weeks with 400 nm and 413 nm violet emissions showed better antimicrobial activity against S. aureus than E. coli.

  1. Antimicrobial activities of CuO films deposited on Cu foils by solution chemistry

    International Nuclear Information System (INIS)

    Ekthammathat, Nuengruethai; Thongtem, Titipun; Thongtem, Somchai

    2013-01-01

    Monoclinic CuO thin films on Cu foils were successfully synthesized by a simple wet chemical method in alkaline solution with the pH of 13 at room temperature for different lengths of time. The as-synthesized thin films were characterized by X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, scanning electron microscopy (SEM), transmission electron microscopy (TEM) and selected area electron diffraction (SAED). Formation mechanism of the phase and morphologies was also discussed according to the experimental results. In this research, assemblies of pure CuO nanospindles with different orientations containing in the thin film synthesized for 2 weeks with 400 nm and 413 nm violet emissions showed better antimicrobial activity against S. aureus than E. coli.

  2. Bio fuel ash in a road construction: impact on soil solution chemistry.

    Science.gov (United States)

    Thurdin, R T; van Hees, P A W; Bylund, D; Lundström, U S

    2006-01-01

    Limited natural resources and landfill space, as well as increasing amounts of ash produced from incineration of bio fuel and municipal solid waste, have created a demand for useful applications of ash, of which road construction is one application. Along national road 90, situated about 20 km west of Sollefteå in the middle of Sweden, an experiment road was constructed with a 40 cm bio fuel ash layer. The environmental impact of the ash layer was evaluated from soil solutions obtained by centrifugation of soil samples taken on four occasions during 2001-2003. Soil samples were taken in the ash layer, below the ash layer at two depths in the road and in the ditch. In the soil solutions, pH, conductivity, dissolved organic carbon (DOC) and the total concentration of cations (metals) and anions were determined. Two years after the application of the ash layers in the test road, the concentrations in the ash layer of K, SO4, Zn, and Hg had increased significantly while the concentration of Se, Mo and Cd had decreased significantly. Below the ash layer in the road an initial increase of pH was observed and the concentrations of K, SO4, Se, Mo and Cd increased significantly, while the concentrations of Cu and Hg decreased significantly in the road and also in the ditch. Cd was the element showing a potential risk of contamination of the groundwater. The concentrations of Ca in the ash layer indicated an ongoing hardening, which is important for the leaching rate and the strength of the road construction.

  3. Hydrolysis of Laboratory Made Tholins in Aqueous Solutions: Implications for Prebiotic Chemistry on Titan

    Science.gov (United States)

    Neish, Catherine; Somogyi, Á.; Lunine, J.; Smith, M.

    2008-09-01

    Laboratory experiments that simulate the reactions occurring in Titan's thick nitrogen-methane atmosphere produce complex organic precipitates known as tholins. Tholins have the general formula CxHyNz, and are spectrally similar to Titan's haze. When placed in liquid water, specific water soluble compounds in the tholins have been shown to produce oxygenated organic species with activation energies in the range of 60 ± 10 kJ mol-1 and half-lives between 0.3 and 17 days at 273 K (Neish et al. 2008). Oxygen incorporation into such materials - a necessary step towards the formation of biological molecules - is therefore fast compared to the freezing of impact melts and cryolavas on Titan. The rates quoted above are for reactions occurring in pure liquid water. The composition of impact melts and lavas on Titan are not likely to be pure water, but rather contain a few percent ammonia. Tobie et al. (2005) predict that Titan has a subsurface water layer with an ammonia concentration of 14 wt. % in the present era. The presence of ammonia would likely change the reaction rates and yields of the hydrolysis reactions of tholins. We have therefore extended our work to include the measurement of tholin hydrolysis rate coefficients in ammonia-water solutions. In this work, tholins were synthesized from a 0.98 N2/0.02 CH4 atmosphere in a high voltage AC flow discharge reactor, and dissolved in a 13 wt. % ammonia-water solution. Rates were determined by monitoring intensity changes of select species over time using high resolution FT-ICR MS. Comparisons between rates of similar species observed at different pH will be presented. This work was supported by the NASA Exobiology Program. C. Neish was supported by an NSERC Postgraduate Scholarship.

  4. General classical solutions in the noncommutative CPN-1 model

    International Nuclear Information System (INIS)

    Foda, O.; Jack, I.; Jones, D.R.T.

    2002-01-01

    We give an explicit construction of general classical solutions for the noncommutative CP N-1 model in two dimensions, showing that they correspond to integer values for the action and topological charge. We also give explicit solutions for the Dirac equation in the background of these general solutions and show that the index theorem is satisfied

  5. Demonstrations in Solute Transport Using Dyes: Part II. Modeling.

    Science.gov (United States)

    Butters, Greg; Bandaranayake, Wije

    1993-01-01

    A solution of the convection-dispersion equation is used to describe the solute breakthrough curves generated in the demonstrations in the companion paper. Estimation of the best fit model parameters (solute velocity, dispersion, and retardation) is illustrated using the method of moments for an example data set. (Author/MDH)

  6. Online coupled regional meteorology chemistry models in Europe : Current status and prospects

    NARCIS (Netherlands)

    Baklanov, A.; Schlünzen, K.; Suppan, P.; Baldasano, J.; Brunner, D.; Aksoyoglu, S.; Carmichael, G.; Douros, J.; Flemming, J.; Forkel, R.; Galmarini, S.; Gauss, M.; Grell, G.; Hirtl, M.; Joffre, S.; Jorba, O.; Kaas, E.; Kaasik, M.; Kallos, G.; Kong, X.; Korsholm, U.; Kurganskiy, A.; Kushta, J.; Lohmann, U.; Mahura, A.; Manders-Groot, A.; Maurizi, A.; Moussiopoulos, N.; Rao, S.T.; Savage, N.; Seigneur, C.; Sokhi, R.S.; Solazzo, E.; Solomos, S.; Sørensen, B.; Tsegas, G.; Vignati, E.; Vogel, B.; Zhang, Y.

    2014-01-01

    Online coupled mesoscale meteorology atmospheric chemistry models have undergone a rapid evolution in recent years. Although mainly developed by the air quality modelling community, these models are also of interest for numerical weather prediction and regional climate modelling as they can consider

  7. Use of chemistry software to teach and assess model-based reaction and equation knowledge

    Directory of Open Access Journals (Sweden)

    Kevin Pyatt

    2014-12-01

    Full Text Available This study investigated the challenges students face when learning chemical reactions in a first-year chemistry course and the effectiveness of a curriculum and software implementation that was used to teach and assess student understanding of chemical reactions and equations. This study took place over a two year period in a public suburban high-school, in southwestern USA. Two advanced placement (AP chemistry classes participated, referred to here as study group A (year 1, N = 14; and study group B (year 2, N = 21. The curriculum for a first-year chemistry course (group A was revised to include instruction on reaction-types. The second year of the study involved the creation and implementation of a software solution which promoted mastery learning of reaction-types. Students in both groups benefited from the reaction-type curriculum and achieved proficiency in chemical reactions and equations.  The findings suggest there was an added learning benefit to using the reaction-type software solution. This study also found that reaction knowledge was a moderate to strong predictor of chemistry achievement. Based on regression analysis, reaction knowledge significantly predicted chemistry achievement for both groups.

  8. How does Interactive Chemistry Influence the Representation of Stratosphere-Troposphere Coupling in a Climate Model?

    Science.gov (United States)

    Haase, S.; Matthes, K. B.

    2017-12-01

    Changes in stratospheric ozone can trigger tropospheric circulation changes. In the Southern hemisphere (SH), the observed shift of the Southern Annular Mode was attributed to the observed trend in lower stratospheric ozone. In the Northern Hemisphere (NH), a recent study showed that extremely low stratospheric ozone conditions during spring produce robust anomalies in the troposphere (zonal wind, temperature and precipitation). This could only be reproduced in a coupled chemistry climate model indicating that chemical-dynamical feedbacks are also important on the NH. To further investigate the importance of interactive chemistry for surface climate, we conducted a set of experiments using NCAR's Community Earth System Model (CESM1) with the Whole Atmosphere Community Climate Model (WACCM) as the atmosphere component. WACCM contains a fully interactive stratospheric chemistry module in its standard configuration. It also allows for an alternative configuration, referred to as SC-WACCM, in which the chemistry (O3, NO, O, O2, CO2 and chemical and shortwave heating rates) is specified as a 2D field in the radiation code. A comparison of the interactive vs. the specified chemistry version enables us to evaluate the relative importance of interactive chemistry by systematically inhibiting the feedbacks between chemistry and dynamics. To diminish the effect of temporal interpolation when prescribing ozone, we use daily resolved zonal mean ozone fields for the specified chemistry run. Here, we investigate the differences in stratosphere-troposphere coupling between the interactive and specified chemistry simulations for the mainly chemically driven SH as well as for the mainly dynamically driven NH. We will especially consider years that are characterized by extremely low stratospheric ozone on the one hand and by large dynamical disturbances, i.e. Sudden Stratospheric Warmings, on the other hand.

  9. Investigation on chemistry of model compounds of technetium radiopharmaceuticals

    International Nuclear Information System (INIS)

    Muenze, R.; Hartmann, E.

    1983-01-01

    The report summarized experimental and theoretical results concerning the chemical structures and the biodistribution of hydrophilic technetium chelates with hydroxycarboxylic and aminopolycarboxylic acids, thiol compounds and aliphatic and aromatic nitrogen compounds as ligands. Methods which are suitable for synthesizing and characterizing defined chelates of Tc(V), Tc(IV) and Tc(III) have been developed for crystlline substances and species in solution, respectively. For certain types of technetium chelates three dimensional structure models were calculated from atomic parameters. The electron energies and electron distribution of Tc(V) thiol compounds were calculated by quantum chemical methods in order to interprete physical properties of these substances. Biodistribution studies revealed relationships between the osteotropic behaviour and the structure of phosphorous and non-phosphorous technetium chelates and between the kidney uptake and ligand exchange ability of Tc(V) hydroxycarboxylates. Important parameters for the production of technetium-99m kits have been elaborated and used for the optimization of radiopharmaceuticals (bone-, kidney and hepatobiliaer agents). (author)

  10. Multi-cut solutions in Chern-Simons matrix models

    Science.gov (United States)

    Morita, Takeshi; Sugiyama, Kento

    2018-04-01

    We elaborate the Chern-Simons (CS) matrix models at large N. The saddle point equations of these matrix models have a curious structure which cannot be seen in the ordinary one matrix models. Thanks to this structure, an infinite number of multi-cut solutions exist in the CS matrix models. Particularly we exactly derive the two-cut solutions at finite 't Hooft coupling in the pure CS matrix model. In the ABJM matrix model, we argue that some of multi-cut solutions might be interpreted as a condensation of the D2-brane instantons.

  11. Adsorption of sodium dodecylbenzenesulfonate on activated carbons: effects of solution chemistry and presence of bacteria.

    Science.gov (United States)

    Bautista-Toledo, M I; Méndez-Díaz, J D; Sánchez-Polo, M; Rivera-Utrilla, J; Ferro-García, M A

    2008-01-01

    The objective of the present investigation was to determine the effectiveness of activated carbon in removing sodium dodecylbenzenesulfonate (SDBS) and to analyze the chemical and textural characteristics of the activated carbons that are involved in the adsorption process. Studies were also performed on the influence of operational variables (pH, ionic strength, and presence of microorganisms) and on the kinetics and interactions involved in the adsorption of this pollutant on activated carbon. The kinetics study of SDBS adsorption revealed no problems in its diffusion on any of the activated carbons studied, and Weisz-Prater coefficient (C WP) values were considerably lower than unity for all activated carbons studied. SDBS adsorption isotherms on these activated carbons showed that: (i) adsorption capacity of activated carbons was very high (260-470 mg/g) and increased with larger surface area; and (ii) dispersive interactions between SDBS and carbon surface were largely responsible for the adsorption of this pollutant. SDBS adsorption was not significantly affected by the solution pH, indicating that electrostatic adsorbent-adsorbate interactions do not play an important role in this process. The presence of electrolytes (NaCl) in the medium favors SDBS adsorption, accelerating the process and increasing adsorption capacity. Under the working conditions used, SDBS is not degraded by bacteria; however, the presence of bacteria during the process accelerates and increases SDBS adsorption on the activated carbon. Microorganism adsorption on the activated carbon surface increases its hydrophobicity, explaining the results observed.

  12. Understanding the defect chemistry of alkali metal strontium silicate solid solutions: insights from experiment and theory

    KAUST Repository

    Bayliss, Ryan D.; Cook, Stuart N.; Scanlon, David O.; Fearn, Sarah; Cabana, Jordi; Greaves, Colin; Kilner, John A.; Skinner, Stephen J.

    2014-01-01

    © the Partner Organisations 2014. Recent reports of remarkably high oxide ion conduction in a new family of strontium silicates have been challenged. It has recently been demonstrated that, in the nominally potassium substituted strontium germanium silicate material, the dominant charge carrier was not the oxygen ion, and furthermore that the material was not single phase (R. D. Bayliss et. al., Energy Environ. Sci., 2014, DOI: 10.1039/c4ee00734d). In this work we re-investigate the sodium-doped strontium silicate material that was reported to exhibit the highest oxide ion conductivity in the solid solution, nominally Sr0.55Na0.45SiO2.775. The results show lower levels of total conductivity than previously reported and sub-micron elemental mapping demonstrates, in a similar manner to that reported for the Sr0.8K0.2Si0.5Ge0.5O2.9 composition, an inhomogeneous chemical distribution correlating with a multiphase material. It is also shown that the conductivity is not related to protonic mobility. A density functional theory computational approach provides a theoretical justification for these new results, related to the high energetic costs associated with oxygen vacancy formation. This journal is

  13. Understanding the defect chemistry of alkali metal strontium silicate solid solutions: insights from experiment and theory

    KAUST Repository

    Bayliss, Ryan D.

    2014-09-24

    © the Partner Organisations 2014. Recent reports of remarkably high oxide ion conduction in a new family of strontium silicates have been challenged. It has recently been demonstrated that, in the nominally potassium substituted strontium germanium silicate material, the dominant charge carrier was not the oxygen ion, and furthermore that the material was not single phase (R. D. Bayliss et. al., Energy Environ. Sci., 2014, DOI: 10.1039/c4ee00734d). In this work we re-investigate the sodium-doped strontium silicate material that was reported to exhibit the highest oxide ion conductivity in the solid solution, nominally Sr0.55Na0.45SiO2.775. The results show lower levels of total conductivity than previously reported and sub-micron elemental mapping demonstrates, in a similar manner to that reported for the Sr0.8K0.2Si0.5Ge0.5O2.9 composition, an inhomogeneous chemical distribution correlating with a multiphase material. It is also shown that the conductivity is not related to protonic mobility. A density functional theory computational approach provides a theoretical justification for these new results, related to the high energetic costs associated with oxygen vacancy formation. This journal is

  14. Effects of solution chemistry on arsenic(V) removal by low-cost adsorbents.

    Science.gov (United States)

    Wang, Yuru; Tsang, Daniel C W

    2013-11-01

    Natural and anthropogenic arsenic (As) contamination of water sources pose serious health concerns, especially for small communities in rural areas. This study assessed the applicability of three industrial byproducts (coal fly ash, lignite, and green waste compost) as the low-cost adsorbents for As(V) removal under various field-relevant conditions (dissolved oxygen, As(V)/Fe ratio, solution pH, and presence of competing species). The physico-chemical properties of the adsorbents were characterized by XRD, XRF, FT-IR, and NMR analysis. Batch experiments demonstrated that coal fly ash could provide effective As(V) removal (82.1%-95%) because it contained high content of amorphous iron/aluminium hydroxides for As(V) adsorption and dissolvable calcium minerals for calcium arsenate precipitation. However, the addition of lignite and green waste compost was found unfavourable since they hindered the As(V) removal by 10%-42% possibly due to dissolution of organic matter and ternary arsenate-iron-organic matter complexes. On the other hand, higher concentrations of dissolved iron (comparing As(V)/Fe ratios of 1:1 and 1:10) and dissolved oxygen (comparing 0.2 and 6 mg/L) only marginally enhanced the As(V) removal at pH 6 and 8. Thus, addition of dissolved iron, water aeration, or pH adjustment became unnecessary because coal fly ash was able to provide effective As(V) removal under the natural range of geochemical conditions. Moreover, the presence of low levels of background competing (0.8 or 8 mg/L of humic acid, phosphate, and silicate) imposed little influence on As(V) removal, possibly because the high adsorption capacity of coal fly ash was far from exhaustion. These results suggested that coal fly ash was a potentially promising adsorbent that warranted further investigation.

  15. Classical solutions for the 4-dimensional σ-nonlinear model

    International Nuclear Information System (INIS)

    Tataru-Mihai, P.

    1979-01-01

    By interpreting the σ-nonlinear model as describing the Gauss map associated to a certain immersion, several classes of classical solutions for the 4-dimensional model are derived. As by-products one points out i) an intimate connection between the energy-momentum tensor of the solution and the second differential form of the immersion associated to it and ii) a connection between self- (antiself-)duality of the solution and the minimality of the associated immersion. (author)

  16. Results of an interactively coupled atmospheric chemistry – general circulation model: Comparison with observations

    Directory of Open Access Journals (Sweden)

    R. Hein

    Full Text Available The coupled climate-chemistry model ECHAM4.L39(DLR/CHEM is presented which enables a simultaneous treatment of meteorology and atmospheric chemistry and their feedbacks. This is the first model which interactively combines a general circulation model with a chemical model, employing most of the important reactions and species necessary to describe the stratospheric and upper tropospheric ozone chemistry, and which is computationally fast enough to allow long-term integrations with currently available computer resources. This is possible as the model time-step used for the chemistry can be chosen as large as the integration time-step for the dynamics. Vertically the atmosphere is discretized by 39 levels from the surface up to the top layer which is centred at 10 hPa, with a relatively high vertical resolution of approximately 700 m near the extra-tropical tropopause. We present the results of a control simulation representing recent conditions (1990 and compare it to available observations. The focus is on investigations of stratospheric dynamics and chemistry relevant to describe the stratospheric ozone layer. ECHAM4.L39(DLR/CHEM reproduces main features of stratospheric dynamics in the arctic vortex region, including stratospheric warming events. This constitutes a major improvement compared to earlier model versions. However, apparent shortcomings in Antarctic circulation and temperatures persist. The seasonal and interannual variability of the ozone layer is simulated in accordance with observations. Activation and deactivation of chlorine in the polar stratospheric vortices and their inter-hemispheric differences are reproduced. Considering methane oxidation as part of the dynamic-chemistry feedback results in an improved representation of the spatial distribution of stratospheric water vapour concentrations. The current model constitutes a powerful tool to investigate, for instance, the combined direct and indirect effects of anthropogenic

  17. Non-OH Chemistry in Oxidation Flow Reactors for the Study of Atmospheric Chemistry Systematically Examined by Modeling

    Science.gov (United States)

    Peng, Zhe; Day, Douglas A.; Ortega, Amber M.; Palm, Brett B.; Hu, Weiwei; Stark, Harald; Li, Rui; Tsigaridis, Kostas; Brune, William H.; Jimenez, Jose L.

    2016-01-01

    Oxidation flow reactors (OFRs) using low-pressure Hg lamp emission at 185 and 254 nm produce OH radicals efficiently and are widely used in atmospheric chemistry and other fields. However, knowledge of detailed OFR chemistry is limited, allowing speculation in the literature about whether some non-OH reactants, including several not relevant for tropospheric chemistry, may play an important role in these OFRs. These non-OH reactants are UV radiation, O(1D), O(3P), and O3. In this study, we investigate the relative importance of other reactants to OH for the fate of reactant species in OFR under a wide range of conditions via box modeling. The relative importance of non-OH species is less sensitive to UV light intensity than to relative humidity (RH) and external OH reactivity (OHRext), as both non-OH reactants and OH scale roughly proportional to UV intensity. We show that for field studies in forested regions and also the urban area of Los Angeles, reactants of atmospheric interest are predominantly consumed by OH. We find that O(1D), O(3P), and O3 have relative contributions to VOC consumption that are similar or lower than in the troposphere. The impact of O atoms can be neglected under most conditions in both OFR and troposphere. Under pathological OFR conditions of low RH and/or high OHRext, the importance of non-OH reactants is enhanced because OH is suppressed. Some biogenics can have substantial destructions by O3, and photolysis at non-tropospheric wavelengths (185 and 254 nm) may also play a significant role in the degradation of some aromatics under pathological conditions. Working under low O2 with the OFR185 mode allows OH to completely dominate over O3 reactions even for the biogenic species most reactive with O3. Non-tropospheric VOC photolysis may have been a problem in some laboratory and source studies, but can be avoided or lessened in future studies by diluting source emissions and working at lower precursor concentrations in lab studies, and by

  18. Parameterization of dust emissions in the global atmospheric chemistry-climate model EMAC: impact of nudging and soil properties

    OpenAIRE

    Astitha, M.; Lelieveld, J.; Kader, M. Abdel; Pozzer, A.; de Meij, A.

    2012-01-01

    Airborne desert dust influences radiative transfer, atmospheric chemistry and dynamics, as well as nutrient transport and deposition. It directly and indirectly affects climate on regional and global scales. Two versions of a parameterization scheme to compute desert dust emissions are incorporated into the atmospheric chemistry general circulation model EMAC (ECHAM5/MESSy2.41 Atmospheric Chemistry). One uses a global...

  19. Effects of '"Environmental Chemistry" Elective Course via Technology-Embedded Scientific Inquiry Model on Some Variables

    Science.gov (United States)

    Çalik, Muammer; Özsevgeç, Tuncay; Ebenezer, Jazlin; Artun, Hüseyin; Küçük, Zeynel

    2014-01-01

    The purpose of this study is to examine the effects of "environmental chemistry" elective course via Technology-Embedded Scientific Inquiry (TESI) model on senior science student teachers' (SSSTs) conceptions of environmental chemistry concepts/issues, attitudes toward chemistry, and technological pedagogical content knowledge…

  20. The Learner Characteristics, Features of Desktop 3D Virtual Reality Environments, and College Chemistry Instruction: A Structural Equation Modeling Analysis

    Science.gov (United States)

    Merchant, Zahira; Goetz, Ernest T.; Keeney-Kennicutt, Wendy; Kwok, Oi-man; Cifuentes, Lauren; Davis, Trina J.

    2012-01-01

    We examined a model of the impact of a 3D desktop virtual reality environment on the learner characteristics (i.e. perceptual and psychological variables) that can enhance chemistry-related learning achievements in an introductory college chemistry class. The relationships between the 3D virtual reality features and the chemistry learning test as…

  1. A Generalized Deduction of the Ideal-Solution Model

    Science.gov (United States)

    Leo, Teresa J.; Perez-del-Notario, Pedro; Raso, Miguel A.

    2006-01-01

    A new general procedure for deriving the Gibbs energy of mixing is developed through general thermodynamic considerations, and the ideal-solution model is obtained as a special particular case of the general one. The deduction of the Gibbs energy of mixing for the ideal-solution model is a rational one and viewed suitable for advanced students who…

  2. Climate effects of anthropogenic sulfate: Simulations from a coupled chemistry/climate model

    International Nuclear Information System (INIS)

    Chuang, C.C.; Penner, J.E.; Taylor, K.E.; Walton, J.J.

    1993-09-01

    In this paper, we use a more comprehensive approach by coupling a climate model with a 3-D global chemistry model to investigate the forcing by anthropogenic aerosol sulfate. The chemistry model treats the global-scale transport, transformation, and removal of SO 2 , DMS and H 2 SO 4 species in the atmosphere. The mass concentration of anthropogenic sulfate from fossil fuel combustion and biomass burning is calculated in the chemistry model and provided to the climate model where it affects the shortwave radiation. We also investigate the effect, with cloud nucleation parameterized in terms of local aerosol number, sulfate mass concentration and updraft velocity. Our simulations indicate that anthropogenic sulfate may result in important increases in reflected solar radiation, which would mask locally the radiative forcing from increased greenhouse gases. Uncertainties in these results will be discussed

  3. Liquid-state physical chemistry fundamentals, modeling, and applications

    CERN Document Server

    de With, Gijsbertus

    2013-01-01

    For many processes and applications in science and technology a basic knowledge of liquids and solutions is a must. Gaining a better understanding of the behavior and properties of pure liquids and solutions will help to improve many processes and to advance research in many different areas. This book provides a comprehensive, self-contained and integrated survey of this topic and is a must-have for many chemists, chemical engineers and material scientists, ranging from newcomers in the field to more experienced researchers. The author offers a clear, well-structured didactic approach and provides an overview of the most important types of liquids and solutions. Special topics include chemical reactions, surfaces and phase transitions. Suitable both for introductory as well as intermediate level as more advanced parts are clearly marked. Includes also problems and solutions.

  4. Combustion chemistry of alcohols: Experimental and modeled structure of a premixed 2-methylbutanol flame

    KAUST Repository

    Lucassen, Arnas

    2014-06-14

    This paper presents a detailed investigation of 2-methylbutanol combustion chemistry in low-pressure premixed flames. This chemistry is of particular interest to study because this compound is potentially a lignocellulosic-based, next-generation biofuel. The detailed chemical structure of a stoichiometric low-pressure (25 Torr) flame was determined using flame-sampling molecular-beam mass spectrometry. A total of 55 species were identified and subsequently quantitative mole fraction profiles as function of distance from the burner surface were determined. In an independent effort, a detailed flame chemistry model for 2-methylbutanol was assembled based on recent knowledge gained from combustion chemistry studies for butanol isomers ([Sarathy et al. Combust. Flame 159 (6) (2012) 2028-2055]) and iso-pentanol (3-methylbutanol) [Sarathy et al. Combust. Flame 160 (12) (2013) 2712-2728]. Experimentally determined and modeled mole fraction profiles were compared to demonstrate the model\\'s capabilities. Examples of individual mole fraction profiles are discussed together with the most significant fuel consumption pathways to highlight the combustion chemistry of 2-methylbutanol. Discrepancies between experimental and modeling results are used to suggest areas where improvement of the kinetic model would be needed. © 2014.

  5. RETENTION OF HUMIC ACID FROM WATER BY NANOFILTRATION MEMBRANE AND INFLUENCE OF SOLUTION CHEMISTRY ON MEMBRANE PERFORMANCE

    Directory of Open Access Journals (Sweden)

    M. A. Zazouli, S. Nasseri, A. H. Mahvi, M. Gholami, A. R. Mesdaghinia, M. Younesian

    2008-01-01

    Full Text Available The objectives of this research were to investigate the rejection efficiency of salt and hydrophobic fraction of natural organic matter, to study the flux decline behavior with a spiral wound nanofiltration membrane, and also to survey the influence of water chemistry on membrane performance. Experiments were conducted using a cross flow pilot-scale membrane unit with a full circulation mode. Humic acid was used as hydrophobic organic matter and NaCl as background electrolyte. Results showed that flux reduction increased with increasing ionic strength and humic acid concentration, and with lower pH. The rejection efficiency of organic and salt decreased with the decrease in pH and increase in ionic strength, because of osmotic pressure increase, leading to permeate flux decline and decrease in salt rejection. In addition, the improved salt rejection was likely due to Donnan exclusion by humic material close to membrane surfaces. The average rejection efficiency of humic acid and salt ranged between 91.2%-95.25% and 63.6%-80%, respectively. Dissolved organic carbon concentration was less than 0.57mg/L in permeate for all experiments. With increasing organic concentration, the charge of the membrane surface has become more negative due to the adsorption of organic foulants on the membrane surface, and thus increased the electrostatic repulsion. However, the increasing surface charge had the potential to result in a larger molecular weight cut-off of a fouled membrane due to membrane swelling which can lead to lower rejection solutes. Therefore, results of this study indicated that membrane fouling may significantly affect the rejection of organic and ion solute.

  6. Investigation of solution chemistry effects on sorption behavior of radionuclide 64Cu(II) on illite

    International Nuclear Information System (INIS)

    Shitong Yang; Guodong Sheng; Zhiqiang Guo; Yubing Sun; Donglin Zhao

    2011-01-01

    In this work, a series of batch experiments were carried out to investigate the effect of various environmental factors such as contact time, pH, ionic strength, coexisting electrolyte ions, humic substances and temperature on the sorption behavior of illite towards 64 Cu(II). The results indicated that 64 Cu(II) sorption on illite achieved equilibrium quickly. The pH- and ionic strength-dependent sorption suggested that 64 Cu(II) sorption on illite was dominated by ion exchange or outer-sphere surface complexation at pH 7. A positive effect of humic substances on 64 Cu(II) sorption was found at pH 6.5. The Langmuir and Freundlich models were used to simulate the sorption isotherms of 64 Cu(II) at three different temperatures of 293, 313, and 333 K. The thermodynamic parameters (ΔH 0 , ΔS 0 , and ΔG 0 ) of 64 Cu(II) sorption on illite were calculated from the temperature dependent sorption isotherms, and the results indicated that the sorption of 64 Cu(II) on illite was endothermic and spontaneous. From the experimental results, it is possible to conclude that illite has good potentialities for cost-effective treatments of 64 Cu(II)-contaminated wastewaters. (author)

  7. General chemistry

    International Nuclear Information System (INIS)

    Kwon, Yeong Sik; Lee, Dong Seop; Ryu, Haung Ryong; Jang, Cheol Hyeon; Choi, Bong Jong; Choi, Sang Won

    1993-07-01

    The book concentrates on the latest general chemistry, which is divided int twenty-three chapters. It deals with basic conception and stoichiometry, nature of gas, structure of atoms, quantum mechanics, symbol and structure of an electron of ion and molecule, chemical thermodynamics, nature of solid, change of state and liquid, properties of solution, chemical equilibrium, solution and acid-base, equilibrium of aqueous solution, electrochemistry, chemical reaction speed, molecule spectroscopy, hydrogen, oxygen and water, metallic atom; 1A, IIA, IIIA, carbon and atom IVA, nonmetal atom and an inert gas, transition metals, lanthanons, and actinoids, nuclear properties and radioactivity, biochemistry and environment chemistry.

  8. Combustion chemistry of alcohols: Experimental and modeled structure of a premixed 2-methylbutanol flame

    KAUST Repository

    Lucassen, Arnas; Park, Sungwoo; Hansen, Nils; Sarathy, Mani

    2014-01-01

    This paper presents a detailed investigation of 2-methylbutanol combustion chemistry in low-pressure premixed flames. This chemistry is of particular interest to study because this compound is potentially a lignocellulosic-based, next-generation biofuel. The detailed chemical structure of a stoichiometric low-pressure (25 Torr) flame was determined using flame-sampling molecular-beam mass spectrometry. A total of 55 species were identified and subsequently quantitative mole fraction profiles as function of distance from the burner surface were determined. In an independent effort, a detailed flame chemistry model for 2-methylbutanol was assembled based on recent knowledge gained from combustion chemistry studies for butanol isomers ([Sarathy et al. Combust. Flame 159 (6) (2012) 2028-2055]) and iso-pentanol (3-methylbutanol) [Sarathy et al. Combust. Flame 160 (12) (2013) 2712-2728]. Experimentally determined and modeled mole fraction profiles were compared to demonstrate the model's capabilities. Examples of individual mole fraction profiles are discussed together with the most significant fuel consumption pathways to highlight the combustion chemistry of 2-methylbutanol. Discrepancies between experimental and modeling results are used to suggest areas where improvement of the kinetic model would be needed. © 2014.

  9. he Impact of Primary Marine Aerosol on Atmospheric Chemistry, Radiation and Climate: A CCSM Model Development Study

    Energy Technology Data Exchange (ETDEWEB)

    Keene, William C. [University of Virginia; Long, Michael S. [University of Virginia

    2013-05-20

    This project examined the potential large-scale influence of marine aerosol cycling on atmospheric chemistry, physics and radiative transfer. Measurements indicate that the size-dependent generation of marine aerosols by wind waves at the ocean surface and the subsequent production and cycling of halogen-radicals are important but poorly constrained processes that influence climate regionally and globally. A reliable capacity to examine the role of marine aerosol in the global-scale atmospheric system requires that the important size-resolved chemical processes be treated explicitly. But the treatment of multiphase chemistry across the breadth of chemical scenarios encountered throughout the atmosphere is sensitive to the initial conditions and the precision of the solution method. This study examined this sensitivity, constrained it using high-resolution laboratory and field measurements, and deployed it in a coupled chemical-microphysical 3-D atmosphere model. First, laboratory measurements of fresh, unreacted marine aerosol were used to formulate a sea-state based marine aerosol source parameterization that captured the initial organic, inorganic, and physical conditions of the aerosol population. Second, a multiphase chemical mechanism, solved using the Max Planck Institute for Chemistry's MECCA (Module Efficiently Calculating the Chemistry of the Atmosphere) system, was benchmarked across a broad set of observed chemical and physical conditions in the marine atmosphere. Using these results, the mechanism was systematically reduced to maximize computational speed. Finally, the mechanism was coupled to the 3-mode modal aerosol version of the NCAR Community Atmosphere Model (CAM v3.6.33). Decadal-scale simulations with CAM v.3.6.33, were run both with and without reactive-halogen chemistry and with and without explicit treatment of particulate organic carbon in the marine aerosol source function. Simulated results were interpreted (1) to evaluate influences

  10. Prediction of the effects of soil-based countermeasures on soil solution chemistry of soils contaminated with radiocesium using the hydrogeochemical code PHREEQC.

    Science.gov (United States)

    Hormann, Volker; Kirchner, Gerald

    2002-04-22

    For agriculturally used areas, which are contaminated by the debris from a nuclear accident, the use of chemical amendmends (e.g. potassium chloride and lime) is among the most common soil-based countermeasures. These countermeasures are intended to reduce the plant uptake of radionuclides (mainly 137Cs and 90Sr) by competitive inhibition by chemically similar ions. So far, the impacts of countermeasures on soil solution composition - and thus, their effectiveness - have almost exclusively been established experimentally, since they depend on mineral composition and chemical characteristics of the soil affected. In this study, which focuses on caesium contamination, the well-established code PHREEQC was used as a geochemical model to calculate the changes in the ionic compositions of soil solutions, which result from the application of potassium or ammonium in batch equilibrium experiments. The simple ion exchange model used by PHREEQC was improved by taking into account selective sorption of Cs+, NH4+ and K+ by clay minerals. Calculations were performed with three different initial soil solution compositions, corresponding to particular soil types (loam, sand, peat). For loamy and sandy soils, our calculational results agree well with experimental data reported by Nisbet (Effectiveness of soil-based countermeasures six months and one year after contamination of five diverse soil types with caesium-134 and strontium-90. Contract Report NRPB-M546, National Radiation Protection Board, Chilton, 1995.). For peat, discrepancies were found indicating that for organic soils a reliable set of exchange constants of the relevant cations still has to be determined experimentally. For cesium, however, these discrepancies almost disappeared if selective sites were assumed to be inaccessible. Additionally, results of sensitivity analyses are presented by which the influence of the main soil parameters on Cs+ concentrations in solution after soil treatment has been systematically

  11. porewater chemistry experiment at Mont Terri rock laboratory. Reactive transport modelling including bacterial activity

    International Nuclear Information System (INIS)

    Tournassat, Christophe; Gaucher, Eric C.; Leupin, Olivier X.; Wersin, Paul

    2010-01-01

    Document available in extended abstract form only. An in-situ test in the Opalinus Clay formation, termed pore water Chemistry (PC) experiment, was run for a period of five years. It was based on the concept of diffusive equilibration whereby traced water with a composition close to that expected in the formation was continuously circulated and monitored in a packed off borehole. The main original focus was to obtain reliable data on the pH/pCO 2 of the pore water, but because of unexpected microbially- induced redox reactions, the objective was then changed to elucidate the biogeochemical processes happening in the borehole and to understand their impact on pH/pCO 2 and pH in the low permeability clay formation. The biologically perturbed chemical evolution of the PC experiment was simulated with reactive transport models. The aim of this modelling exercise was to develop a 'minimal-' model able to reproduce the chemical evolution of the PC experiment, i.e. the chemical evolution of solute inorganic and organic compounds (organic carbon, dissolved inorganic carbon etc...) that are coupled with each other through the simultaneous occurrence of biological transformation of solute or solid compounds, in-diffusion and out-diffusion of solute species and precipitation/dissolution of minerals (in the borehole and in the formation). An accurate description of the initial chemical conditions in the surrounding formation together with simplified kinetics rule mimicking the different phases of bacterial activities allowed reproducing the evolution of all main measured parameters (e.g. pH, TOC). Analyses from the overcoring and these simulations evidence the high buffer capacity of Opalinus clay regarding chemical perturbations due to bacterial activity. This pH buffering capacity is mainly attributed to the carbonate system as well as to the clay surfaces reactivity. Glycerol leaching from the pH-electrode might be the primary organic source responsible for

  12. Modular coupling of transport and chemistry: theory and model applications

    International Nuclear Information System (INIS)

    Pfingsten, W.

    1994-06-01

    For the description of complex processes in the near-field of a radioactive waste repository, the coupling of transport and chemistry is necessary. A reason for the relatively minor use of coupled codes in this area is the high amount of computer time and storage capacity necessary for calculations by conventional codes, and lack of available data. The simple application of the sequentially coupled code MCOTAC, which couples one-dimensional advective, dispersive and diffusive transport with chemical equilibrium complexation and precipitation/dissolution reactions in a porous medium, shows some promising features with respect to applicability to relevant problems. Transport, described by random walk of multi-species particles, and chemical equilibrium calculations are solved separately, coupled only by an exchange term to ensure mass conservation. (For full text of the abstract see 25:072321)

  13. A quasilinear model for solute transport under unsaturated flow

    International Nuclear Information System (INIS)

    Houseworth, J.E.; Leem, J.

    2009-01-01

    We developed an analytical solution for solute transport under steady-state, two-dimensional, unsaturated flow and transport conditions for the investigation of high-level radioactive waste disposal. The two-dimensional, unsaturated flow problem is treated using the quasilinear flow method for a system with homogeneous material properties. Dispersion is modeled as isotropic and is proportional to the effective hydraulic conductivity. This leads to a quasilinear form for the transport problem in terms of a scalar potential that is analogous to the Kirchhoff potential for quasilinear flow. The solutions for both flow and transport scalar potentials take the form of Fourier series. The particular solution given here is for two sources of flow, with one source containing a dissolved solute. The solution method may easily be extended, however, for any combination of flow and solute sources under steady-state conditions. The analytical results for multidimensional solute transport problems, which previously could only be solved numerically, also offer an additional way to benchmark numerical solutions. An analytical solution for two-dimensional, steady-state solute transport under unsaturated flow conditions is presented. A specific case with two sources is solved but may be generalized to any combination of sources. The analytical results complement numerical solutions, which were previously required to solve this class of problems.

  14. The WITCH Model. Structure, Baseline, Solutions.

    Energy Technology Data Exchange (ETDEWEB)

    Bosetti, V.; Massetti, E.; Tavoni, M.

    2007-07-01

    WITCH - World Induced Technical Change Hybrid - is a regionally disaggregated hard link hybrid global model with a neoclassical optimal growth structure (top down) and an energy input detail (bottom up). The model endogenously accounts for technological change, both through learning curves affecting prices of new vintages of capital and through R and D investments. The model features the main economic and environmental policies in each world region as the outcome of a dynamic game. WITCH belongs to the class of Integrated Assessment Models as it possesses a climate module that feeds climate changes back into the economy. In this paper we provide a thorough discussion of the model structure and baseline projections. We report detailed information on the evolution of energy demand, technology and CO2 emissions. Finally, we explicitly quantifiy the role of free riding in determining the emissions scenarios. (auth)

  15. Modelling environmental dynamics. Advances in goematic solutions

    Energy Technology Data Exchange (ETDEWEB)

    Paegelow, Martin [Toulouse-2 Univ., 31 (France). GEODE UMR 5602 CNRS; Camacho Olmedo, Maria Teresa (eds.) [Granada Univ (Spain). Dpto. de Analisis Geografico Regional y Geografia Fisica

    2008-07-01

    Modelling environmental dynamics is critical to understanding and predicting the evolution of the environment in response to the large number of influences including urbanisation, climate change and deforestation. Simulation and modelling provide support for decision making in environmental management. The first chapter introduces terminology and provides an overview of methodological modelling approaches which may be applied to environmental and complex dynamics. Based on this introduction this book illustrates various models applied to a large variety of themes: deforestation in tropical regions, fire risk, natural reforestation in European mountains, agriculture, biodiversity, urbanism, climate change and land management for decision support, etc. These case studies, provided by a large international spectrum of researchers and presented in a uniform structure, focus particularly on methods and model validation so that this book is not only aimed at researchers and graduates but also at professionals. (orig.)

  16. Modelling with the master equation solution methods and applications in social and natural sciences

    CERN Document Server

    Haag, Günter

    2017-01-01

    This book presents the theory and practical applications of the Master equation approach, which provides a powerful general framework for model building in a variety of disciplines. The aim of the book is to not only highlight different mathematical solution methods, but also reveal their potential by means of practical examples. Part I of the book, which can be used as a toolbox, introduces selected statistical fundamentals and solution methods for the Master equation. In Part II and Part III, the Master equation approach is applied to important applications in the natural and social sciences. The case studies presented mainly hail from the social sciences, including urban and regional dynamics, population dynamics, dynamic decision theory, opinion formation and traffic dynamics; however, some applications from physics and chemistry are treated as well, underlining the interdisciplinary modelling potential of the Master equation approach. Drawing upon the author’s extensive teaching and research experience...

  17. Regularity of solutions of a phase field model

    KAUST Repository

    Amler, Thomas

    2013-01-01

    Phase field models are widely-used for modelling phase transition processes such as solidification, freezing or CO2 sequestration. In this paper, a phase field model proposed by G. Caginalp is considered. The existence and uniqueness of solutions are proved in the case of nonsmooth initial data. Continuity of solutions with respect to time is established. In particular, it is shown that the governing initial boundary value problem can be considered as a dynamical system. © 2013 International Press.

  18. New solution for the Schwinger model

    International Nuclear Information System (INIS)

    Baaquie, B.E.

    1980-08-01

    We solve the Schwinger model exactly using the path integral. The fermion sector is solved using the axial current anomaly. We then study the Wilson loop integral for the interacting theory, and discuss the Wilson criterion for confinement. (author)

  19. Liquid-state physical chemistry : fundamentals, modeling, and applications

    NARCIS (Netherlands)

    With, de G.

    2013-01-01

    This is the only comprehensive introduction to this central topic and thus a must-have for many chemists, chemical engineers and material scientists. The book describes the behavior of liquids and solutions and their simplest applications in a basic and self-contained way. The author has extensive

  20. Redox Models in Chemistry Textbooks for the Upper Secondary School: Friend or Foe?

    Science.gov (United States)

    Osterlund, Lise-Lotte; Berg, Anders; Ekborg, Margareta

    2010-01-01

    We have investigated how chemistry textbooks use models of redox reactions in different subject areas, how they change models between and within the topics, and how they deal with specific learning difficulties identified in the literature. The textbooks examined were published for use in the natural science programme in Swedish upper secondary…

  1. A Performance Enhanced Interactive Learning Workshop Model as a Supplement for Organic Chemistry Instruction

    Science.gov (United States)

    Phillips, Karen E. S.; Grose-Fifer, Jilliam

    2011-01-01

    In this study, the authors describe a Performance Enhanced Interactive Learning (PEIL) workshop model as a supplement for organic chemistry instruction. This workshop model differs from many others in that it includes public presentations by students and other whole-class-discussion components that have not been thoroughly investigated in the…

  2. An Integrated Visualization and Basic Molecular Modeling Laboratory for First-Year Undergraduate Medicinal Chemistry

    Science.gov (United States)

    Hayes, Joseph M.

    2014-01-01

    A 3D model visualization and basic molecular modeling laboratory suitable for first-year undergraduates studying introductory medicinal chemistry is presented. The 2 h practical is embedded within a series of lectures on drug design, target-drug interactions, enzymes, receptors, nucleic acids, and basic pharmacokinetics. Serving as a teaching aid…

  3. Solutions manual to accompany finite mathematics models and applications

    CERN Document Server

    Morris, Carla C

    2015-01-01

    A solutions manual to accompany Finite Mathematics: Models and Applications In order to emphasize the main concepts of each chapter, Finite Mathematics: Models and Applications features plentiful pedagogical elements throughout such as special exercises, end notes, hints, select solutions, biographies of key mathematicians, boxed key principles, a glossary of important terms and topics, and an overview of use of technology. The book encourages the modeling of linear programs and their solutions and uses common computer software programs such as LINDO. In addition to extensive chapters on pr

  4. Green Chemistry

    Energy Technology Data Exchange (ETDEWEB)

    Collison, Melanie

    2011-05-15

    Green chemistry is the science of chemistry used in a way that will not use or create hazardous substances. Dr. Rui Resendes is working in this field at GreenCentre Canada, an offshoot of PARTEQ Innovations in Kingston, Ontario. GreenCentre's preliminary findings suggest their licensed product {sup S}witchable Solutions{sup ,} featuring 3 classes of solvents and a surfactant, may be useful in bitumen oil sands extraction.

  5. Modelling of nitric and nitrous acid chemistry for solvent extraction purposes

    Energy Technology Data Exchange (ETDEWEB)

    McKenzie, H.; McLachlan, F. [National Nuclear Laboratory, Building D5, Culham Science Centre, Abingdon, Oxfordshire, OX14 3DB (United Kingdom); MacDonald-Taylor, J. [National Nuclear Laboratory, 5th Floor, Chadwick House, Warrington Road, Birchwood Park, Warrington, WA3 6AE (United Kingdom); Orr, R.; Woodhead, D. [National Nuclear Laboratory, Central Laboratory, Sellafield, Seascale, Cumbria, CA20 1PG (United Kingdom)

    2016-07-01

    Nitric acid plays an integral role in the reprocessing of irradiated fuel. It is well known that nitric acid degrades; its often yellow hue signifies the presence of decomposition products. The decomposition of nitric acid is accelerated by temperature and radiolysis; therefore it is an important consideration in the reprocessing of nuclear fuels. Thermal and radiolytic reactions of nitric acid result in the formation of redox active nitrogen species, of which nitrous acid is of particular concern, largely due to its redox reactions with plutonium and neptunium. Such reactions are important to understand as plutonium and neptunium can exist in a number of oxidation states; the oxidation state has a direct effect on the species extractability. The effect of nitrous acid is exacerbated as it catalyzes its own production and its reactions with actinides are typically autocatalytic; thus even micromolar quantities can have a large effect. A full understanding of solvent extraction requires us to understand actinide valence states which in turn require us to understand what nitrogen species are present and their concentrations. As a first step in the overall objective of enhancing process models, the kinetic data for nitric acid decomposition reactions has been investigated in order to produce an initial dynamic model of decomposition under aqueous conditions. The identification of a set of kinetic reactions suitable for modelling has been the primary focus of this work. A model of nitric acid thermal decomposition will help develop a better understanding of nitric acid decomposition chemistry and enable better prediction of the oxidation states of species in solution. It is intended to later extend the model to include radiolytic reactions and then further to incorporate an organic phase in order to have a model which covers all decomposition routes for nitric acid within a nuclear fuel reprocessing scheme. The model will be used as a sub model for process models

  6. Classical solutions for a one phase osmosis model

    NARCIS (Netherlands)

    Lippoth, F.; Prokert, G.

    2011-01-01

    For a moving boundary problem modelling the motion of a semipermeable membrane by osmotic pressure and surface tension we prove the existence and uniqueness of classical solutions on small time intervals. Moreover, we construct solutions existing on arbitrary long time intervals, provided the

  7. On the comparison of numerical methods for the integration of kinetic equations in atmospheric chemistry and transport models

    Science.gov (United States)

    Saylor, Rick D.; Ford, Gregory D.

    The integration of systems of ordinary differential equations (ODEs) that arise in atmospheric photochemistry is of significant concern to tropospheric and stratospheric chemistry modelers. As a consequence of the stiff nature of these ODE systems, their solution requires a large fraction of the total computational effort in three-dimensional chemical model simulations. Several integration techniques have been proposed and utilized over the years in an attempt to provide computationally efficient, yet accurate, solutions to chemical kinetics ODES. In this work, we present a comparison of some of these techniques and argue that valid comparisons of ODE solvers must take into account the trade-off between solution accuracy and computational efficiency. Misleading comparison results can be obtained by neglecting the fact that any ODE solution method can be made faster or slower by manipulation of the appropriate error tolerances or time steps. Comparisons among ODE solution techniques should therefore attempt to identify which technique can provide the most accurate solution with the least computational effort over the entire range of behavior of each technique. We present here a procedure by which ODE solver comparisons can achieve this goal. Using this methodology, we compare a variety of integration techniques, including methods proposed by Hesstvedt et al. (1978, Int. J. Chem. Kinet.10, 971-994), Gong and Cho (1993, Atmospheric Environment27A, 2147-2160), Young and Boris (1977, J. phys. Chem.81, 2424-2427) and Hindmarsh (1983, In Scientific Computing (edited by Stepleman R. S. et al.), pp. 55-64. North-Holland, Amsterdam). We find that Gear-type solvers such as the Livermore Solver for ordinary differential equations (LSODE) and the sparse-matrix version of LSODE (LSODES) provide the most accurate solution of our test problems with the least computational effort.

  8. Implementation of a PETN failure model using ARIA's general chemistry framework

    Energy Technology Data Exchange (ETDEWEB)

    Hobbs, Michael L. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2017-01-01

    We previously developed a PETN thermal decomposition model that accurately predicts thermal ignition and detonator failure [1]. This model was originally developed for CALORE [2] and required several complex user subroutines. Recently, a simplified version of the PETN decomposition model was implemented into ARIA [3] using a general chemistry framework without need for user subroutines. Detonator failure was also predicted with this new model using ENCORE. The model was simplified by 1) basing the model on moles rather than mass, 2) simplifying the thermal conductivity model, and 3) implementing ARIA’s new phase change model. This memo briefly describes the model, implementation, and validation.

  9. Modeling Human Serum Albumin Tertiary Structure to Teach Upper-Division Chemistry Students Bioinformatics and Homology Modeling Basics

    Science.gov (United States)

    Petrovic, Dus?an; Zlatovic´, Mario

    2015-01-01

    A homology modeling laboratory experiment has been developed for an introductory molecular modeling course for upper-division undergraduate chemistry students. With this experiment, students gain practical experience in homology model preparation and assessment as well as in protein visualization using the educational version of PyMOL…

  10. Phenomenological modeling of combustion and NOx emissions using detailed tabulated chemistry methods in diesel engines

    OpenAIRE

    Rezaei, R.; Dinkelacker, F.; Tilch, B.; Delebinski, T.; Brauer, M.

    2016-01-01

    Enhancing the predictive quality of engine models, while maintaining an affordable computational cost, is of great importance. In this study, a phenomenological combustion and a tabulated NOx model, focusing on efficient modeling and improvement of computational effort, is presented. The proposed approach employs physical and chemical sub-models for local processes such as injection, spray formation, ignition, combustion, and NOx formation, being based on detailed tabulated chemistry methods....

  11. Removal of triazine-based pollutants from water by carbon nanotubes: Impact of dissolved organic matter (DOM) and solution chemistry.

    Science.gov (United States)

    Engel, Maya; Chefetz, Benny

    2016-12-01

    Adsorption of organic pollutants by carbon nanotubes (CNTs) in the environment or removal of pollutants during water purification require deep understanding of the impacts of the presence of dissolved organic matter (DOM). DOM is an integral part of environmental systems and plays a key role affecting the behavior of organic pollutants. In this study, the effects of solution chemistry (pH and ionic strength) and the presence of DOM on the removal of atrazine and lamotrigine by single-walled CNTs (SWCNTs) was investigated. The solubility of atrazine slightly decreased (∼5%) in the presence of DOM, whereas that of lamotrigine was significantly enhanced (by up to ∼70%). Simultaneous introduction of DOM and pollutant resulted in suppression of removal of both atrazine and lamotrigine, which was attributed to DOM-pollutant competition or blockage of adsorption sites by DOM. However the decrease in removal of lamotrigine was also a result of its complexation with DOM. Pre-introduction of DOM significantly reduced pollutant adsorption by the SWCNTs, whereas introduction of DOM after the pollutant resulted in the release of adsorbed atrazine and lamotrigine from the SWCNTs. These data imply that DOM exhibits higher affinity for the adsorption sites than the triazine-based pollutants. In the absence of DOM atrazine was a more effective competitor than lamotrigine for adsorption sites in SWCNTs. However, competition between pollutants in the presence of DOM revealed lamotrigine as the better competitor. Our findings help unravel the complex DOM-organic pollutant-CNT system and will aid in CNT-implementation in water-purification technologies. Copyright © 2016 Elsevier Ltd. All rights reserved.

  12. Effects of humic acid and solution chemistry on the aggregation and dispersion of carboxyl-functionalized carbon black nanoparticles

    Science.gov (United States)

    Hwang, G.; Gomez-Flores, A.; Choi, S.; Han, Y., , Dr; Kim, H.

    2017-12-01

    The influence of humic acid, ionic strength and ionic species on the aggregation and dispersion of carboxyl-functionalized carbon black nanoparticles (CB-NPs) was systemically investigated in aqueous media. The experimental conditions of stability tests were selected to the changes in the solution chemistry (0.1-10 mM NaCl and 0.01-1 mM CaCl2) and in the presence/absence of humic acid (1 and 5 mg L-1) in an aquatic environment. The CB-NPs suspension was more rapidly settled in NaCl solution than in CaCl2. Specifically, in the case of NaCl, the aggregation rate of CB-NPs increased with ionic strength. Contrary, CB-NPs dispersed in CaCl2 were insensitive to the aggregation as the ionic strength increased; that was because specific adsorption of the divalent cation Ca2+ occurred since the zeta potential of the CB-NPs is reversed to a positive charge with increasing of the ionic strength. It was confirmed that humic acid greatly influences the stability of the CB-NPs. In particular, the dispersion of CB-NPs was improved in the whole range of ionic strengths of NaCl as well as of CaCl2. To support the results, the interaction energy between CB-NPs was calculated for each condition by using the classical Derjaguin-Landau-Verwey-Overbeek (DLVO) and modified-DLVO theories. In the presence of humic acid, the improved stability of CB-NPs is attributed to the steric repulsive force.This research was supported by the Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education (NRF-2015R1D1A3A01020766), the Ministry of Education (MOE) and National Research Foundation of Korea (NRF) through the Human Resource Training Project for Regional Innovation (2015H1C1A1035930) and Korea Energy and Mineral Resources Engineering Program (KEMREP).

  13. The Role of Water Chemistry in Marine Aquarium Design: A Model System for a General Chemistry Class

    Science.gov (United States)

    Keaffaber, Jeffrey J.; Palma, Ramiro; Williams, Kathryn R.

    2008-01-01

    Water chemistry is central to aquarium design, and it provides many potential applications for discussion in undergraduate chemistry and engineering courses. Marine aquaria and their life support systems feature many chemical processes. A life support system consists of the entire recirculation system, as well as the habitat tank and all ancillary…

  14. Chemistry, Life, the Universe, and Everything: A New Approach to General Chemistry, and a Model for Curriculum Reform

    Science.gov (United States)

    Cooper, Melanie; Klymkowsky, Michael

    2013-01-01

    The history of general chemistry is one of almost constant calls for reform, yet over the past 60 years little of substance has changed. Those reforms that have been implemented are almost entirely concerned with how the course is taught, rather than what is to be learned. Here we briefly discuss the history of the general chemistry curriculum and…

  15. Analytical solution of dispersion relations for the nuclear optical model

    Energy Technology Data Exchange (ETDEWEB)

    VanderKam, J.M. [Center for Communications Research, Thanet Road, Princeton, NJ 08540 (United States); Weisel, G.J. [Triangle Universities Nuclear Laboratory, and Duke University, Box 90308, Durham, NC 27708-0308 (United States); Penn State Altoona, 3000 Ivyside Park, Altoona, PA 16601-3760 (United States); Tornow, W. [Triangle Universities Nuclear Laboratory, and Duke University, Box 90308, Durham, NC 27708-0308 (United States)

    2000-12-01

    Analytical solutions of dispersion integral relations, linking the real and imaginary parts of the nuclear optical model, have been derived. These are displayed for some widely used forms of the volume- and surface-absorptive nuclear potentials. When the analytical solutions are incorporated into the optical-model search code GENOA, replacing a numerical integration, the code runs three and a half to seven times faster, greatly aiding the analysis of direct-reaction, elastic scattering data. (author)

  16. Skyrmion solutions to the Weinberg-Salam model

    International Nuclear Information System (INIS)

    Eilam, G.; Klabucar, D.; Stern, A.

    1986-01-01

    We find a spherically symmetric solution to the gauged SU(2)/sub L/ x SU(2)/sub R/ chiral model. It corresponds to a new classical solution to the Weinberg-Salam model in the limit of infinite self-coupling and sin 2 theta/sub W/ = 0. It has an energy of 11.6 TeV and is classically unstable under small perturbations of the fields. Quantum corrections may stabilize the solution via the introduction of higher-order terms in the effective action. We then investigate the solutions when a particular choice of a correction, the Skyrme term, is added to the Lagrangian. The energies of the (presumably) classically stable solutions are in the terraelectrovolt region

  17. Results of an interactively coupled atmospheric chemistry - general circulation model. Comparison with observations

    Energy Technology Data Exchange (ETDEWEB)

    Hein, R.; Dameris, M.; Schnadt, C. [and others

    2000-01-01

    An interactively coupled climate-chemistry model which enables a simultaneous treatment of meteorology and atmospheric chemistry and their feedbacks is presented. This is the first model, which interactively combines a general circulation model based on primitive equations with a rather complex model of stratospheric and tropospheric chemistry, and which is computational efficient enough to allow long-term integrations with currently available computer resources. The applied model version extends from the Earth's surface up to 10 hPa with a relatively high number (39) of vertical levels. We present the results of a present-day (1990) simulation and compare it to available observations. We focus on stratospheric dynamics and chemistry relevant to describe the stratospheric ozone layer. The current model version ECHAM4.L39(DLR)/CHEM can realistically reproduce stratospheric dynamics in the Arctic vortex region, including stratospheric warming events. This constitutes a major improvement compared to formerly applied model versions. However, apparent shortcomings in Antarctic circulation and temperatures persist. The seasonal and interannual variability of the ozone layer is simulated in accordance with observations. Activation and deactivation of chlorine in the polar stratospheric vortices and their interhemispheric differences are reproduced. The consideration of the chemistry feedback on dynamics results in an improved representation of the spatial distribution of stratospheric water vapor concentrations, i.e., the simulated meriodional water vapor gradient in the stratosphere is realistic. The present model version constitutes a powerful tool to investigate, for instance, the combined direct and indirect effects of anthropogenic trace gas emissions, and the future evolution of the ozone layer. (orig.)

  18. ECHMERIT: A new on-line global mercury-chemistry model

    Science.gov (United States)

    Jung, G.; Hedgecock, I. M.; Pirrone, N.

    2009-04-01

    Mercury is a volatile metal, that is of concern because when deposited and transformed to methylmercury accumulates within the food-web. Due to the long lifetime of elemental mercury, which is the dominant fraction of mercury species in the atmosphere, mercury is prone to long-range transport and therefore distributed over the globe, transported and hence deposited even in regions far from anthropogenic emission sources. Mercury is released to the atmosphere from a variety of natural and anthropogenic sources, in elementary and oxidised forms, and as particulate mercury. It is then transported, but also transformed chemically in the gaseous phase, as well as in aqueous phase within cloud and rain droplets. Mercury (particularly its oxidised forms) is removed from the atmosphere though wet and dry deposition processes, a large fraction of deposited mercury is, after chemical or biological reduction, re-emitted to the atmosphere as elementary mercury. To investigate mercury chemistry and transport processes on the global scale, the new, global model ECHMERIT has been developed. ECHMERIT simulates meteorology, transport, deposition, photolysis and chemistry on-line. The general circulation model on which ECHMERIT is based is ECHAM5. Sophisticated chemical modules have been implemented, including gas phase chemistry based on the CBM-Z chemistry mechanism, as well as aqueous phase chemistry, both of which have been adapted to include Hg chemistry and Hg species gas-droplet mass transfer. ECHMERIT uses the fast-J photolysis routine. State-of-the-art procedures simulating wet and dry deposition and emissions were adapted and included in the model as well. An overview of the model structure, development, validation and sensitivity studies is presented.

  19. GRRR. The EXPECT groundwater model for transport of solutes

    NARCIS (Netherlands)

    Meijers R; Sauter FJ; Veling EJM; van Grinsven JJM; Leijnse A; Uffink GJM; MTV; CWM; LBG

    1994-01-01

    In this report the design and first test results are presented of the EXPECT groundwater module for transport of solutes GRRR (GRoundwater source Receptor Relationships). This model is one of the abiotic compartment modules of the EXPECT model. The EXPECT model is a tool for scenario development

  20. The Solution Construction of Heterotic Super-Liouville Model

    Science.gov (United States)

    Yang, Zhan-Ying; Zhen, Yi

    2001-12-01

    We investigate the heterotic super-Liouville model on the base of the basic Lie super-algebra Osp(1|2).Using the super extension of Leznov-Saveliev analysis and Drinfeld-Sokolov linear system, we construct the explicit solution of the heterotic super-Liouville system in component form. We also show that the solutions are local and periodic by calculating the exchange relation of the solution. Finally starting from the action of heterotic super-Liouville model, we obtain the conserved current and conserved charge which possessed the BRST properties.

  1. Modelling iodide – iodate speciation in atmospheric aerosol: Contributions of inorganic and organic iodine chemistry

    Directory of Open Access Journals (Sweden)

    S. Pechtl

    2007-01-01

    Full Text Available The speciation of iodine in atmospheric aerosol is currently poorly understood. Models predict negligible iodide concentrations but accumulation of iodate in aerosol, both of which is not confirmed by recent measurements. We present an updated aqueous phase iodine chemistry scheme for use in atmospheric chemistry models and discuss sensitivity studies with the marine boundary layer model MISTRA. These studies show that iodate can be reduced in acidic aerosol by inorganic reactions, i.e., iodate does not necessarily accumulate in particles. Furthermore, the transformation of particulate iodide to volatile iodine species likely has been overestimated in previous model studies due to negligence of collision-induced upper limits for the reaction rates. However, inorganic reaction cycles still do not seem to be sufficient to reproduce the observed range of iodide – iodate speciation in atmospheric aerosol. Therefore, we also investigate the effects of the recently suggested reaction of HOI with dissolved organic matter to produce iodide. If this reaction is fast enough to compete with the inorganic mechanism, it would not only directly lead to enhanced iodide concentrations but, indirectly via speed-up of the inorganic iodate reduction cycles, also to a decrease in iodate concentrations. Hence, according to our model studies, organic iodine chemistry, combined with inorganic reaction cycles, is able to reproduce observations. The presented chemistry cycles are highly dependent on pH and thus offer an explanation for the large observed variability of the iodide – iodate speciation in atmospheric aerosol.

  2. A Model of Titan-like Chemistry to Connect Experiments and Cassini Observations

    Science.gov (United States)

    Raymond, Alexander W.; Sciamma-O’Brien, Ella; Salama, Farid; Mazur, Eric

    2018-02-01

    A numerical model is presented for interpreting the chemical pathways that lead to the experimental mass spectra acquired in the Titan Haze Simulation (THS) laboratory experiments and for comparing the electron density and temperature of the THS plasma to observations made at Titan by the Cassini spacecraft. The THS plasma is a pulsed glow-discharge experiment designed to simulate the reaction of N2/CH4-dominated gas in Titan's upper atmosphere. The transient, one-dimensional model of THS chemistry tracks the evolution of more than 120 species in the direction of the plasma flow. As the minor species C2H2 and C2H4 are added to the N2/CH4-based mixture, the model correctly predicts the emergence of reaction products with up to five carbon atoms in relative abundances that agree well with measured mass spectra. Chemical growth in Titan's upper atmosphere transpires through ion–neutral and neutral–neutral chemistry, and the main reactions involving a series of known atmospheric species are retrieved from the calculation. The model indicates that the electron density and chemistry are steady during more than 99% of the 300 μs long discharge pulse. The model also suggests that the THS ionization fraction and electron temperature are comparable to those measured in Titan's upper atmosphere. These findings reaffirm that the THS plasma is a controlled analog environment for studying the first and intermediate steps of chemistry in Titan's upper atmosphere.

  3. Application of a coupled ecosystem-chemical equilibrium model, DayCent-Chem, to stream and soil chemistry in a Rocky Mountain watershed

    Science.gov (United States)

    Hartman, M.D.; Baron, Jill S.; Ojima, D.S.

    2007-01-01

    Atmospheric deposition of sulfur and nitrogen species have the potential to acidify terrestrial and aquatic ecosystems, but nitrate and ammonium are also critical nutrients for plant and microbial productivity. Both the ecological response and the hydrochemical response to atmospheric deposition are of interest to regulatory and land management agencies. We developed a non-spatial biogeochemical model to simulate soil and surface water chemistry by linking the daily version of the CENTURY ecosystem model (DayCent) with a low temperature aqueous geochemical model, PHREEQC. The coupled model, DayCent-Chem, simulates the daily dynamics of plant production, soil organic matter, cation exchange, mineral weathering, elution, stream discharge, and solute concentrations in soil water and stream flow. By aerially weighting the contributions of separate bedrock/talus and tundra simulations, the model was able to replicate the measured seasonal and annual stream chemistry for most solutes for Andrews Creek in Loch Vale watershed, Rocky Mountain National Park. Simulated soil chemistry, net primary production, live biomass, and soil organic matter for forest and tundra matched well with measurements. This model is appropriate for accurately describing ecosystem and surface water chemical response to atmospheric deposition and climate change. ?? 2006 Elsevier B.V. All rights reserved.

  4. Topics in dual models and extended solutions

    International Nuclear Information System (INIS)

    Roth, R.S.

    1977-01-01

    Two main topics are explored. The first deals with the infinities arising from the one loop planar string diagram of the standard dual model. It is shown that for the number of dimensions d = 25 or 26, these infinities lead to a renormalization of the slope of the Regge trajectories, in addition to a renormalization of the coupling constant. The second topic deals with the propagator for a confined particle (monopole) in a field theory. When summed to all orders, this propagator is altogether free of singularities in the finite momentum plane, and an attempt is made to illustrate this. The Bethe-Salpeter equation is examined and it is shown that ladder diagrams are not sufficient to obtain this result. However, in a nonrelativistic approximation confinement is obtained and all poles disappear

  5. A Model for Nitrogen Chemistry in Oxy-Fuel Combustion of Pulverized Coal

    DEFF Research Database (Denmark)

    Hashemi, Hamid; Hansen, Stine; Toftegaard, Maja Bøg

    2011-01-01

    , heating and devolatilization of particles, and gas–solid reactions. The model is validated by comparison with entrained flow reactor results from the present work and from the literature on pulverized coal combustion in O2/CO2 and air, covering the effects of fuel, mixing conditions, temperature......In this work, a model for the nitrogen chemistry in the oxy-fuel combustion of pulverized coal has been developed. The model is a chemical reaction engineering type of model with a detailed reaction mechanism for the gas-phase chemistry, together with a simplified description of the mixing of flows......, stoichiometry, and inlet NO level. In general, the model provides a satisfactory description of NO formation in air and oxy-fuel combustion of coal, but under some conditions, it underestimates the impact on NO of replacing N2 with CO2. According to the model, differences in the NO yield between the oxy...

  6. Multi-skyrmion solutions of a sixth order Skyrme model

    International Nuclear Information System (INIS)

    Floratos, I.

    2001-08-01

    In this thesis, we study some of the classical properties of an extension of the Skyrme model defined by adding a sixth order derivative term to the Lagrangian. In chapter 1, we review the physical as well as the mathematical motivation behind the study of the Skyrme model and in chapter 2, we give a brief summary of various extended Skyrme models that have been proposed over the last few years. We then define a new sixth order Skyrme model by introducing a dimensionless parameter λ that denotes the mixing between the two higher order terms, the Skyrme term and the sixth order term. In chapter 3 we compute numerically the multi-skyrmion solutions of this extended model and show that they have the same symmetries with the usual skyrmion solutions. In addition, we analyse the dependence of the energy and radius of these classical solutions with respect to the coupling constant λ. We compare our results with experimental data and determine whether this modified model can provide us with better theoretical predictions than the original one. In chapter 4, we use the rational map ansatz, introduced by Houghton, Manton and Sutcliffe, to approximate minimum energy multi-skyrmion solutions with B ≤ 9 of the SU(2) model and with B ≤ 6 of the SU(3) model. We compare our results with the ones obtained numerically and show that the rational map ansatz works just as well for the generalised model as for the pure Skyrme model, at least for B ≤ 5. In chapter 5, we use a generalisation of the rational map ansatz, introduced by loannidou, Piette and Zakrzewski, to construct analytically some topologically non-trivial solutions of the extended model in SU(3). These solutions are spherically symmetric and some of them can be interpreted as bound states of skyrmions. Finally, we use the same ansatz to construct low energy configurations of the SU(N) sixth order Skyrme model. (author)

  7. Designing a Scalable Fault Tolerance Model for High Performance Computational Chemistry: A Case Study with Coupled Cluster Perturbative Triples.

    Science.gov (United States)

    van Dam, Hubertus J J; Vishnu, Abhinav; de Jong, Wibe A

    2011-01-11

    In the past couple of decades, the massive computational power provided by the most modern supercomputers has resulted in simulation of higher-order computational chemistry methods, previously considered intractable. As the system sizes continue to increase, the computational chemistry domain continues to escalate this trend using parallel computing with programming models such as Message Passing Interface (MPI) and Partitioned Global Address Space (PGAS) programming models such as Global Arrays. The ever increasing scale of these supercomputers comes at a cost of reduced Mean Time Between Failures (MTBF), currently on the order of days and projected to be on the order of hours for upcoming extreme scale systems. While traditional disk-based check pointing methods are ubiquitous for storing intermediate solutions, they suffer from high overhead of writing and recovering from checkpoints. In practice, checkpointing itself often brings the system down. Clearly, methods beyond checkpointing are imperative to handling the aggravating issue of reducing MTBF. In this paper, we address this challenge by designing and implementing an efficient fault tolerant version of the Coupled Cluster (CC) method with NWChem, using in-memory data redundancy. We present the challenges associated with our design, including an efficient data storage model, maintenance of at least one consistent data copy, and the recovery process. Our performance evaluation without faults shows that the current design exhibits a small overhead. In the presence of a simulated fault, the proposed design incurs negligible overhead in comparison to the state of the art implementation without faults.

  8. Online-coupled meteorology and chemistry models: history, current status, and outlook

    Directory of Open Access Journals (Sweden)

    Y. Zhang

    2008-06-01

    Full Text Available The climate-chemistry-aerosol-cloud-radiation feedbacks are important processes occurring in the atmosphere. Accurately simulating those feedbacks requires fully-coupled meteorology, climate, and chemistry models and presents significant challenges in terms of both scientific understanding and computational demand. This paper reviews the history and current status of the development and application of online-coupled meteorology and chemistry models, with a focus on five representative models developed in the US including GATOR-GCMOM, WRF/Chem, CAM3, MIRAGE, and Caltech unified GCM. These models represent the current status and/or the state-of-the science treatments of online-coupled models worldwide. Their major model features, typical applications, and physical/chemical treatments are compared with a focus on model treatments of aerosol and cloud microphysics and aerosol-cloud interactions. Aerosol feedbacks to planetary boundary layer meteorology and aerosol indirect effects are illustrated with case studies for some of these models. Future research needs for model development, improvement, application, as well as major challenges for online-coupled models are discussed.

  9. Radiation chemistry

    International Nuclear Information System (INIS)

    Swallow, A.J.

    1983-01-01

    The subject is covered in chapters, entitled: introduction (defines scope of article as dealing with the chemistry of reactive species, (e.g. excess electrons, excited states, free radicals and inorganic ions in unusual valency states) as studied using radiation with radiation chemistry in its traditional sense and with biological and industrial applications); gases; water and simple inorganic systems; aqueous metallo-organic compounds and metalloproteins; small organic molecules in aqueous solution; microheterogeneous systems; non-aqueous liquids and solutions; solids; biological macromolecules; synthetic polymers. (U.K.)

  10. Stochastic epidemic-type model with enhanced connectivity: exact solution

    International Nuclear Information System (INIS)

    Williams, H T; Mazilu, I; Mazilu, D A

    2012-01-01

    We present an exact analytical solution to a one-dimensional model of the susceptible–infected–recovered (SIR) epidemic type, with infection rates dependent on nearest-neighbor occupations. We use a quantum mechanical approach, transforming the master equation via a quantum spin operator formulation. We calculate exactly the time-dependent density of infected, recovered and susceptible populations for random initial conditions. Our results compare well with those of previous work, validating the model as a useful tool for additional and extended studies in this important area. Our model also provides exact solutions for the n-point correlation functions, and can be extended to more complex epidemic-type models

  11. The implications of non-linear nitrogen chemistry in the HARM Model for use by the Environment Agency

    International Nuclear Information System (INIS)

    Metcalfe, S.E.; Whyatt, J.D.

    2000-03-01

    The findings of research into the linearity of the oxidised nitrogen chemistry in the Hull Acid Rain Model are presented, The background and structure of the HARM model are presented with modelling results, conclusions and recommendations. (author)

  12. ATMOSPHERIC CHEMISTRY FOR ASTROPHYSICISTS: A SELF-CONSISTENT FORMALISM AND ANALYTICAL SOLUTIONS FOR ARBITRARY C/O

    International Nuclear Information System (INIS)

    Heng, Kevin; Tsai, Shang-Min; Lyons, James R.

    2016-01-01

    We present a self-consistent formalism for computing and understanding the atmospheric chemistry of exoplanets from the viewpoint of an astrophysicist. Starting from the first law of thermodynamics, we demonstrate that the van’t Hoff equation (which describes the equilibrium constant), Arrhenius equation (which describes the rate coefficients), and procedures associated with the Gibbs free energy (minimization, rescaling) have a common physical and mathematical origin. We address an ambiguity associated with the equilibrium constant, which is used to relate the forward and reverse rate coefficients, and restate its two definitions. By necessity, one of the equilibrium constants must be dimensionless and equate to an exponential function involving the Gibbs free energy, while the other is a ratio of rate coefficients and must therefore possess physical units. We demonstrate that the Arrhenius equation takes on a functional form that is more general than previously stated without recourse to tagging on ad hoc functional forms. Finally, we derive analytical models of chemical systems, in equilibrium, with carbon, hydrogen, and oxygen. We include acetylene and are able to reproduce several key trends, versus temperature and carbon-to-oxygen ratio, published in the literature. The rich variety of behavior that mixing ratios exhibit as a function of the carbon-to-oxygen ratio is merely the outcome of stoichiometric book-keeping and not the direct consequence of temperature or pressure variations

  13. ATMOSPHERIC CHEMISTRY FOR ASTROPHYSICISTS: A SELF-CONSISTENT FORMALISM AND ANALYTICAL SOLUTIONS FOR ARBITRARY C/O

    Energy Technology Data Exchange (ETDEWEB)

    Heng, Kevin; Tsai, Shang-Min [University of Bern, Center for Space and Habitability, Sidlerstrasse 5, CH-3012, Bern (Switzerland); Lyons, James R., E-mail: kevin.heng@csh.unibe.ch [Arizona State University, School of Earth and Space Exploration, Bateman Physical Sciences, Tempe, AZ 85287-1404 (United States)

    2016-01-10

    We present a self-consistent formalism for computing and understanding the atmospheric chemistry of exoplanets from the viewpoint of an astrophysicist. Starting from the first law of thermodynamics, we demonstrate that the van’t Hoff equation (which describes the equilibrium constant), Arrhenius equation (which describes the rate coefficients), and procedures associated with the Gibbs free energy (minimization, rescaling) have a common physical and mathematical origin. We address an ambiguity associated with the equilibrium constant, which is used to relate the forward and reverse rate coefficients, and restate its two definitions. By necessity, one of the equilibrium constants must be dimensionless and equate to an exponential function involving the Gibbs free energy, while the other is a ratio of rate coefficients and must therefore possess physical units. We demonstrate that the Arrhenius equation takes on a functional form that is more general than previously stated without recourse to tagging on ad hoc functional forms. Finally, we derive analytical models of chemical systems, in equilibrium, with carbon, hydrogen, and oxygen. We include acetylene and are able to reproduce several key trends, versus temperature and carbon-to-oxygen ratio, published in the literature. The rich variety of behavior that mixing ratios exhibit as a function of the carbon-to-oxygen ratio is merely the outcome of stoichiometric book-keeping and not the direct consequence of temperature or pressure variations.

  14. Multi-Scale Modelling of the Gamma Radiolysis of Nitrate Solutions

    OpenAIRE

    Horne, Gregory; Donoclift, Thomas; Sims, Howard E.; M. Orr, Robin; Pimblott, Simon

    2016-01-01

    A multi-scale modelling approach has been developed for the extended timescale long-term radiolysis of aqueous systems. The approach uses a combination of stochastic track structure and track chemistry as well as deterministic homogeneous chemistry techniques and involves four key stages; radiation track structure simulation, the subsequent physicochemical processes, nonhomogeneous diffusion-reaction kinetic evolution, and homogeneous bulk chemistry modelling. The first three components model...

  15. Modeling Complex Chemical Systems: Problems and Solutions

    Science.gov (United States)

    van Dijk, Jan

    2016-09-01

    Non-equilibrium plasmas in complex gas mixtures are at the heart of numerous contemporary technologies. They typically contain dozens to hundreds of species, involved in hundreds to thousands of reactions. Chemists and physicists have always been interested in what are now called chemical reduction techniques (CRT's). The idea of such CRT's is that they reduce the number of species that need to be considered explicitly without compromising the validity of the model. This is usually achieved on the basis of an analysis of the reaction time scales of the system under study, which identifies species that are in partial equilibrium after a given time span. The first such CRT that has been widely used in plasma physics was developed in the 1960's and resulted in the concept of effective ionization and recombination rates. It was later generalized to systems in which multiple levels are effected by transport. In recent years there has been a renewed interest in tools for chemical reduction and reaction pathway analysis. An example of the latter is the PumpKin tool. Another trend is that techniques that have previously been developed in other fields of science are adapted as to be able to handle the plasma state of matter. Examples are the Intrinsic Low Dimension Manifold (ILDM) method and its derivatives, which originate from combustion engineering, and the general-purpose Principle Component Analysis (PCA) technique. In this contribution we will provide an overview of the most common reduction techniques, then critically assess the pros and cons of the methods that have gained most popularity in recent years. Examples will be provided for plasmas in argon and carbon dioxide.

  16. A 3-D Chemistry Transport Model for Titan's Thermosphere

    Science.gov (United States)

    Doege, M. C.; Marsh, D. R.; Brasseur, G. P.; Mueller-Wodarg, I.; Tokano, T.; Newman, C. E.

    2008-12-01

    MOZART-2 (Horowitz et al., 2003) has been adapted to investigate seasonal and diurnal differences in neutral composition in Titan's atmosphere between the surface and 1,200 km altitude. The chemical scheme with 64 solution species and 383 reactions is based on a simplified version of the Lavvas et al. (2008) scheme, without haze production. Wind and temperature fields were taken from the Cologne GCM (Tokano, 2007) or TitanWRF (Richardson et al., 2007) for the troposphere and stratosphere, and from the London TGCM (Mueller-Wodarg, 2000) for the thermosphere. Pronounced hemispheric concentration gradients develop in the thermosphere, and a strong diurnal cycle in composition is found, similar to the findings of Mueller-Wodarg (2003) for methane. Sensitivity experiments with different strengths of thermospheric circulation to account for uncertainty about the wind fields in that region are presented.

  17. Mathematics Models in Chemistry--An Innovation for Non-Mathematics and Non-Science Majors

    Science.gov (United States)

    Rash, Agnes M.; Zurbach, E. Peter

    2004-01-01

    The intention of this article is to present a year-long interdisciplinary course, Mathematical Models in Chemistry. The course is comprised of eleven units, each of which has both a mathematical and a chemical component. A syllabus of the course is given and the format of the class is explained. The interaction of the professors and the content is…

  18. An evaluation of the Cray T3D programming paradigms in atmospheric chemistry/transport models

    NARCIS (Netherlands)

    J.G. Blom (Joke); C. Keßler (Carsten); J.G. Verwer (Jan)

    1996-01-01

    textabstractIn this paper we compare the different programming paradigms available on the Cray T3D for the implementation of a 3D prototype of an Atmospheric Chemistry/Transport Model. We discuss the amount of work needed to convert existing codes to the T3D and the portability of the resulting

  19. Modeling Chemistry for Effective Chemical Education: An Interview with Ronald J. Gillespie

    Science.gov (United States)

    Cardellini, Liberato

    2010-01-01

    Ronald J. Gillespie, the inventor of the Valence Shell Electron Pair Repulsion (VSEPR) model, relates how his career as researcher in Christopher Ingold's laboratories started. Gillespie developed a passion for chemistry and chemical education, searching for more appropriate and interesting ways to transmit the essential knowledge and enthusiasm…

  20. Implementation of Argument-Driven Inquiry as an Instructional Model in a General Chemistry Laboratory Course

    Science.gov (United States)

    Kadayifci, Hakki; Yalcin-Celik, Ayse

    2016-01-01

    This study examined the effectiveness of Argument-Driven Inquiry (ADI) as an instructional model in a general chemistry laboratory course. The study was conducted over the course of ten experimental sessions with 125 pre-service science teachers. The participants' level of reflective thinking about the ADI activities, changes in their science…

  1. Investigating multiple solutions in the constrained minimal supersymmetric standard model

    Energy Technology Data Exchange (ETDEWEB)

    Allanach, B.C. [DAMTP, CMS, University of Cambridge,Wilberforce Road, Cambridge, CB3 0HA (United Kingdom); George, Damien P. [DAMTP, CMS, University of Cambridge,Wilberforce Road, Cambridge, CB3 0HA (United Kingdom); Cavendish Laboratory, University of Cambridge,JJ Thomson Avenue, Cambridge, CB3 0HE (United Kingdom); Nachman, Benjamin [SLAC, Stanford University,2575 Sand Hill Rd, Menlo Park, CA 94025 (United States)

    2014-02-07

    Recent work has shown that the Constrained Minimal Supersymmetric Standard Model (CMSSM) can possess several distinct solutions for certain values of its parameters. The extra solutions were not previously found by public supersymmetric spectrum generators because fixed point iteration (the algorithm used by the generators) is unstable in the neighbourhood of these solutions. The existence of the additional solutions calls into question the robustness of exclusion limits derived from collider experiments and cosmological observations upon the CMSSM, because limits were only placed on one of the solutions. Here, we map the CMSSM by exploring its multi-dimensional parameter space using the shooting method, which is not subject to the stability issues which can plague fixed point iteration. We are able to find multiple solutions where in all previous literature only one was found. The multiple solutions are of two distinct classes. One class, close to the border of bad electroweak symmetry breaking, is disfavoured by LEP2 searches for neutralinos and charginos. The other class has sparticles that are heavy enough to evade the LEP2 bounds. Chargino masses may differ by up to around 10% between the different solutions, whereas other sparticle masses differ at the sub-percent level. The prediction for the dark matter relic density can vary by a hundred percent or more between the different solutions, so analyses employing the dark matter constraint are incomplete without their inclusion.

  2. An advanced modeling study on the impacts and atmospheric implications of multiphase dimethyl sulfide chemistry

    Science.gov (United States)

    Hoffmann, Erik Hans; Tilgner, Andreas; Schrödner, Roland; Bräuer, Peter; Wolke, Ralf; Herrmann, Hartmut

    2016-01-01

    Oceans dominate emissions of dimethyl sulfide (DMS), the major natural sulfur source. DMS is important for the formation of non-sea salt sulfate (nss-SO42−) aerosols and secondary particulate matter over oceans and thus, significantly influence global climate. The mechanism of DMS oxidation has accordingly been investigated in several different model studies in the past. However, these studies had restricted oxidation mechanisms that mostly underrepresented important aqueous-phase chemical processes. These neglected but highly effective processes strongly impact direct product yields of DMS oxidation, thereby affecting the climatic influence of aerosols. To address these shortfalls, an extensive multiphase DMS chemistry mechanism, the Chemical Aqueous Phase Radical Mechanism DMS Module 1.0, was developed and used in detailed model investigations of multiphase DMS chemistry in the marine boundary layer. The performed model studies confirmed the importance of aqueous-phase chemistry for the fate of DMS and its oxidation products. Aqueous-phase processes significantly reduce the yield of sulfur dioxide and increase that of methyl sulfonic acid (MSA), which is needed to close the gap between modeled and measured MSA concentrations. Finally, the simulations imply that multiphase DMS oxidation produces equal amounts of MSA and sulfate, a result that has significant implications for nss-SO42− aerosol formation, cloud condensation nuclei concentration, and cloud albedo over oceans. Our findings show the deficiencies of parameterizations currently used in higher-scale models, which only treat gas-phase chemistry. Overall, this study shows that treatment of DMS chemistry in both gas and aqueous phases is essential to improve the accuracy of model predictions. PMID:27688763

  3. Why has the bohr-sommerfeld model of the atom been ignoredby general chemistry textbooks?

    Science.gov (United States)

    Niaz, Mansoor; Cardellini, Liberato

    2011-12-01

    Bohr's model of the atom is considered to be important by general chemistry textbooks. A major shortcoming of this model was that it could not explain the spectra of atoms containing more than one electron. In order to increase the explanatory power of the model, Sommerfeld hypothesized the existence of elliptical orbits. This study has the following objectives: 1) Formulation of criteria based on a history and philosophy of science framework; and 2) Evaluation of university-level general chemistry textbooks based on the criteria, published in Italy and U.S.A. Presentation of a textbook was considered to be "satisfactory" if it included a description of the Bohr-Sommerfeld model along with diagrams of the elliptical orbits. Of the 28 textbooks published in Italy that were analyzed, only five were classified as "satisfactory". Of the 46 textbooks published in U.S.A., only three were classified as "satisfactory". This study has the following educational implications: a) Sommerfeld's innovation (auxiliary hypothesis) by introducing elliptical orbits, helped to restore the viability of Bohr's model; b) Bohr-Sommerfeld's model went no further than the alkali metals, which led scientists to look for other models; c) This clearly shows that scientific models are tentative in nature; d) Textbook authors and chemistry teachers do not consider the tentative nature of scientific knowledge to be important; e) Inclusion of the Bohr-Sommerfeld model in textbooks can help our students to understand how science progresses.

  4. Atmospheric chemistry and transport modeling in the outer solar system

    Science.gov (United States)

    Lee, Yuan-Tai (Anthony)

    2001-11-01

    This thesis consists of 1-D and 2-D photochemical- dynamical modeling in the upper atmospheres of outer planets. For 1-D modeling, a unified hydrocarbon photochemical model has been studied in Jupiter, Saturn, Uranus, Neptune, and Titan, by comparing with the Voyager observations, and the recent measurements of methyl radicals by ISO in Saturn and Neptune. The CH3 observation implies a kinetically sensitive test to the measured and estimated hydrocarbon rate constants at low temperatures. We identify the key reactions that control the concentrations of CH3 in the model, such as the three-body recombination reaction, CH3 + CH3 + M --> C 2H6 + M, and the recycling reaction H + CH3 + M --> CH4 + M. The results show reasonable agreement with ISO values. In Chapter 4, the detection of PH3 in the lower stratosphere and upper troposphere of Jupiter has provided a photochemical- dynamical coupling model to derive the eddy diffusion coefficient in the upper troposphere of Jupiter. Using a two-layers photochemical model with updated photodissociation cross-sections and chemical rate constants for NH3 and PH 3, we find that the upper tropospheric eddy diffusion coefficient 106 cm2 sec-1, are required to match the derived PH3 vertical profile by the observation. The best-fit functional form derivation of eddy diffusion coefficient in the upper troposphere of Jupiter above 400 mbar is K = 2.0 × 104 (n/2.2 × 1019)-0.5 cm 2 sec-1. On the other hand, Chapter 5 demonstrates a dynamical-only 2-D model of C2H6 providing a complete test for the current 2-D transport models in Jovian lower stratosphere and upper troposphere (270 to 0.1 mbar pressure levels). Different combinations of residual advection, horizontal eddy dispersion, and vertical eddy mixing are examined at different latitudes.

  5. Implementation and evaluation of pH-dependent cloud chemistry and wetdeposition in the chemical transport model REM-Calgrid

    NARCIS (Netherlands)

    Banzhaf, S.; Schaap, M.; Kerschbaumer, A.; Reimer, E.; Stern, R.; Swaluw, E. van der; Builtjes, P.

    2012-01-01

    The Chemistry Transport Model REM-Calgrid (RCG) has been improved by implementing an enhanced description of aqueous-phase chemistry and wet deposition processes including droplet pH. A sensitivity study on cloud and rain droplet pH has been performed to investigate its impact on model sulphate

  6. Effects of simulated acid rain on soil and soil solution chemistry in a monsoon evergreen broad-leaved forest in southern China.

    Science.gov (United States)

    Qiu, Qingyan; Wu, Jianping; Liang, Guohua; Liu, Juxiu; Chu, Guowei; Zhou, Guoyi; Zhang, Deqiang

    2015-05-01

    Acid rain is an environmental problem of increasing concern in China. In this study, a laboratory leaching column experiment with acid forest soil was set up to investigate the responses of soil and soil solution chemistry to simulated acid rain (SAR). Five pH levels of SAR were set: 2.5, 3.0, 3.5, 4.0, and 4.5 (as a control, CK). The results showed that soil acidification would occur when the pH of SAR was ≤3.5. The concentrations of NO₃(-)and Ca(2+) in the soil increased significantly when the pH of SAR fell 3.5. The concentration of SO₄(2-) in the soil increased significantly when the pH of SAR was soil solution chemistry became increasingly apparent as the experiment proceeded (except for Na(+) and dissolved organic carbon (DOC)). The net exports of NO₃(-), SO₄(2-), Mg(2+), and Ca(2+) increased about 42-86% under pH 2.5 treatment as compared to CK. The Ca(2+) was sensitive to SAR, and the soil could release Ca(2+) through mineral weathering to mitigate soil acidification. The concentration of exchangeable Al(3+) in the soil increased with increasing the acidity of SAR. The releases of soluble Al and Fe were SAR pH dependent, and their net exports under pH 2.5 treatment were 19.6 and 5.5 times, respectively, higher than that under CK. The net export of DOC was reduced by 12-29% under SAR treatments as compared to CK. Our results indicate the chemical constituents in the soil are more sensitive to SAR than those in the soil solution, and the effects of SAR on soil solution chemistry depend not only on the intensity of SAR but also on the duration of SAR addition. The soil and soil solution chemistry in this region may not be affected by current precipitation (pH≈4.5) in short term, but the soil and soil leachate chemistry may change dramatically if the pH of precipitation were below 3.5 and 3.0, respectively.

  7. Nitrogen chemistry in combustion and gasification - mechanisms and modeling

    International Nuclear Information System (INIS)

    Kilpinen, P.; Hupa, M.

    1998-01-01

    The objective of this work has been to increase the understanding of the complex details of gaseous emission formation in energy production techniques based on combustion and/or gasification. The aim has also been to improve the accuracy of mathematical furnace models when they are used for predicting emissions. The main emphasis has been on nitrogen oxides (NO x , N 2 O). The work supports development of cleaner and more efficient combustion technology. The main emphasis has been on combustion systems that are based on fluidized bed technology including both atmospheric and pressurized conditions (BFBC, CFBC, PFBC/G). The work has consisted of advanced theoretical modeling and of experiments in laboratory devices that have partly been made in collaboration with other LIEKKI projects. Two principal modeling tools have been used: detailed homogeneous chemical kinetic modeling and computational fluid dynamic simulation. In this report, the most important results of the following selected items will be presented: (1) Extension of a detailed kinetic nitrogen and hydrocarbon oxidation mechanism into elevated pressure, and parametric studies on: effect of pressure on fuel-nitrogen oxidation under PFBC conditions, effect of pressure on selective non-catalytic NO x reduction under PFBC conditions, effect of different oxidizers on hot-gas cleaning of ammonia by means of selective oxidation in gasification gas. (2) Extension of the above mechanism to include chlorine reactions at atmospheric pressure, and parametric studies on: effect of HCl on CO burn-out in FBC combustion of waste. (3) Development of more accurate emission prediction models: incorporation of more accurate submodels on hydrocarbon oxidation into CFD furnace models, and evaluation of different concepts describing the interaction between turbulence and chemical reaction, development of a mechanistic detailed 1.5-dimensional emission model for circulating fluidized bed combustors. (orig.) 14 refs

  8. Meso-scale modeling of air pollution transport/chemistry/deposition and its application

    International Nuclear Information System (INIS)

    Kitada, Toshihiro

    2007-01-01

    Transport/chemistry/deposition model for atmospheric trace chemical species is now regarded as an important tool for an understanding of the effects of various human activities, such as fuel combustion and deforestation, on human health, eco-system, and climate and for planning of appropriate control of emission sources. Several 'comprehensive' models have been proposed such as RADM (Chang, et al., 1987), STEM-II (Carmichael, et al., 1986), and CMAQ (Community Multi-scale Air Quality model, e.g., EPA website, 2003); the 'comprehensive' models include not only gas/aerosol phase chemistry but also aqueous phase chemistry in cloud/rain water in addition to the processes of advection, diffusion, wet deposition (mass transfer between aqueous and gas/aerosol phases), and dry deposition. The target of the development of the 'comprehensive' model will be that the model can correctly reproduce mass balance of various chemical species in the atmosphere with keeping adequate accuracy for calculated concentration distributions of chemical species. For the purpose, one of the important problems is a reliable wet deposition modeling, and here, we introduce two types of methods of 'cloud-resolving' and 'non-cloud-resolving' modeling for the wet deposition of pollutants. (author)

  9. Baryons as solitonic solutions of the chiral sigma model

    International Nuclear Information System (INIS)

    Bentz, W.; Hartmann, J.; Beck, F.

    1996-01-01

    Self-consistent solitonic solutions with baryon number one are obtained in the chiral quark sigma model. The translational invariant vacuum is stabilized by a Landau ghost subtraction procedure based on the requirement of the Kaellacute en-Lehmann (KL) representation for the meson propagators. The connection of this ghost free model (KL model) to the more popular Nambu-Jona-Lasinio (NJL) model is discussed in detail. copyright 1996 The American Physical Society

  10. Non-OH chemistry in oxidation flow reactors for the study of atmospheric chemistry systematically examined by modeling

    Directory of Open Access Journals (Sweden)

    Z. Peng

    2016-04-01

    Full Text Available Oxidation flow reactors (OFRs using low-pressure Hg lamp emission at 185 and 254 nm produce OH radicals efficiently and are widely used in atmospheric chemistry and other fields. However, knowledge of detailed OFR chemistry is limited, allowing speculation in the literature about whether some non-OH reactants, including several not relevant for tropospheric chemistry, may play an important role in these OFRs. These non-OH reactants are UV radiation, O(1D, O(3P, and O3. In this study, we investigate the relative importance of other reactants to OH for the fate of reactant species in OFR under a wide range of conditions via box modeling. The relative importance of non-OH species is less sensitive to UV light intensity than to water vapor mixing ratio (H2O and external OH reactivity (OHRext, as both non-OH reactants and OH scale roughly proportionally to UV intensity. We show that for field studies in forested regions and also the urban area of Los Angeles, reactants of atmospheric interest are predominantly consumed by OH. We find that O(1D, O(3P, and O3 have relative contributions to volatile organic compound (VOC consumption that are similar or lower than in the troposphere. The impact of O atoms can be neglected under most conditions in both OFR and troposphere. We define “riskier OFR conditions” as those with either low H2O (< 0.1 % or high OHRext ( ≥  100 s−1 in OFR185 and > 200 s−1 in OFR254. We strongly suggest avoiding such conditions as the importance of non-OH reactants can be substantial for the most sensitive species, although OH may still dominate under some riskier conditions, depending on the species present. Photolysis at non-tropospheric wavelengths (185 and 254 nm may play a significant (> 20 % role in the degradation of some aromatics, as well as some oxidation intermediates, under riskier reactor conditions, if the quantum yields are high. Under riskier conditions, some biogenics can have

  11. Unconventional Constraints on Nitrogen Chemistry using DC3 Observations and Trajectory-based Chemical Modeling

    Science.gov (United States)

    Shu, Q.; Henderson, B. H.

    2017-12-01

    Chemical transport models underestimate nitrogen dioxide observations in the upper troposphere (UT). Previous research in the UT succeeded in combining model predictions with field campaign measurements to demonstrate that the nitric acid formation rate (HO + NO2 → HNO3 (R1)) is overestimated by 22% (Henderson et al., 2012). A subsequent publication (Seltzer et al., 2015) demonstrated that single chemical constraint alters ozone and aerosol formation/composition. This work attempts to replicate previous chemical constraints with newer observations and a different modeling framework. We apply the previously successful constraint framework to Deep Convection Clouds and Chemistry (DC3). DC3 is a more recent field campaign where simulated nitrogen imbalances still exist. Freshly convected air parcels, identified in the DC3 dataset, as initial coordinates to initiate Lagrangian trajectories. Along each trajectory, we simulate the air parcel chemical state. Samples along the trajectories will form ensembles that represent possible realizations of UT air parcels. We then apply Bayesian inference to constrain nitrogen chemistry and compare results to the existing literature. Our anticipated results will confirm overestimation of HNO3 formation rate in previous work and provide further constraints on other nitrogen reaction rate coefficients that affect terminal products from NOx. We will particularly focus on organic nitrate chemistry that laboratory literature has yet to fully address. The results will provide useful insights into nitrogen chemistry that affects climate and human health.

  12. Modelling perspectives on radiation chemistry in BWR reactor core

    International Nuclear Information System (INIS)

    Ibe, Eishi

    1991-01-01

    Development of a full-system boiling water reactor core model started in 1982. The model included a two-region reactor core, one with and one without boiling. Key design parameters consider variable dose rates in a three-layer liquid downcomer. Dose rates in the core and downcomer include both generation and recombination reactions of species. Agreement is good between calculations and experimental data of oxygen concentration as a function of hydrogen concentration for different bubble sizes. Oxygen concentration is reduced in the reactor pressure vessel (RPV) by increasing bubble size. The multilayer model follows the oxygen data better than a single-layered model at high concentrations of hydrogen. Key reactions are reduced to five radiolysis reactions and four decomposition reactions for hydrogen peroxide. Calculations by the DOT 3 code showed dose rates from neutrons and gamma rays in various parts of the core. Concentrations of oxygen, hydrogen peroxide, and hydrogen were calculated by the model as a function of time from core inlet. Similar calculations for NWC and HWC were made as a function of height from core inlet both in the boiling channel an the bypass channel. Finally the model was applied to calculate the oxygen plus half the hydrogen peroxide concentrations as a function of hydrogen concentration to compare with data from five plants. Power density distribution with core height was given for an early stage and an end stage of a cycle. Increases of dose rates in the turbine for seven plants were shown as a function of increased hydrogen concentration in the reactor water

  13. Modeling of the chemistry in oxidation flow reactors with high initial NO

    Science.gov (United States)

    Peng, Zhe; Jimenez, Jose L.

    2017-10-01

    Oxidation flow reactors (OFRs) are increasingly employed in atmospheric chemistry research because of their high efficiency of OH radical production from low-pressure Hg lamp emissions at both 185 and 254 nm (OFR185) or 254 nm only (OFR254). OFRs have been thought to be limited to studying low-NO chemistry (in which peroxy radicals (RO2) react preferentially with HO2) because NO is very rapidly oxidized by the high concentrations of O3, HO2, and OH in OFRs. However, many groups are performing experiments by aging combustion exhaust with high NO levels or adding NO in the hopes of simulating high-NO chemistry (in which RO2 + NO dominates). This work systematically explores the chemistry in OFRs with high initial NO. Using box modeling, we investigate the interconversion of N-containing species and the uncertainties due to kinetic parameters. Simple initial injection of NO in OFR185 can result in more RO2 reacted with NO than with HO2 and minor non-tropospheric photolysis, but only under a very narrow set of conditions (high water mixing ratio, low UV intensity, low external OH reactivity (OHRext), and initial NO concentration (NOin) of tens to hundreds of ppb) that account for a very small fraction of the input parameter space. These conditions are generally far away from experimental conditions of published OFR studies with high initial NO. In particular, studies of aerosol formation from vehicle emissions in OFRs often used OHRext and NOin several orders of magnitude higher. Due to extremely high OHRext and NOin, some studies may have resulted in substantial non-tropospheric photolysis, strong delay to RO2 chemistry due to peroxynitrate formation, VOC reactions with NO3 dominating over those with OH, and faster reactions of OH-aromatic adducts with NO2 than those with O2, all of which are irrelevant to ambient VOC photooxidation chemistry. Some of the negative effects are the worst for alkene and aromatic precursors. To avoid undesired chemistry, vehicle emissions

  14. Laboratory and modeling studies of chemistry in dense molecular clouds

    Science.gov (United States)

    Huntress, W. T., Jr.; Prasad, S. S.; Mitchell, G. F.

    1980-01-01

    A chemical evolutionary model with a large number of species and a large chemical library is used to examine the principal chemical processes in interstellar clouds. Simple chemical equilibrium arguments show the potential for synthesis of very complex organic species by ion-molecule radiative association reactions.

  15. The Use of Molecular Modeling Programs in Medicinal Chemistry Instruction.

    Science.gov (United States)

    Harrold, Marc W.

    1992-01-01

    This paper describes and evaluates the use of a molecular modeling computer program (Alchemy II) in a pharmaceutical education program. Provided are the hardware requirements and basic program features as well as several examples of how this program and its features have been applied in the classroom. (GLR)

  16. Kinetic models in spin chemistry. 1. The hyperfine interaction

    DEFF Research Database (Denmark)

    Mojaza, M.; Pedersen, J. B.

    2012-01-01

    Kinetic models for quantum systems are quite popular due to their simplicity, although they are difficult to justify. We show that the transformation from quantum to kinetic description can be done exactly for the hyperfine interaction of one nuclei with arbitrary spin; more spins are described w...... induced enhancement of the reaction yield. (C) 2012 Elsevier B.V. All rights reserved....

  17. Surface chemistry of cellulose : from natural fibres to model surfaces

    NARCIS (Netherlands)

    Kontturi, E.J.

    2005-01-01

    The theme of the thesis was to link together the research aspects of cellulose occurring in nature (in natural wood fibres) and model surfaces of cellulose. Fundamental changes in cellulose (or fibre) during recycling of paper was a pragmatic aspect which was retained throughout the thesis with

  18. LPV model development and control of a solution copolymerization reactor

    NARCIS (Netherlands)

    Rahme, S.; Abbas, H.M.S.; Meskin, N.; Tóth, R.; Mohammadpour, J.

    2016-01-01

    In this paper, linear parameter-varying (LPV) control is considered for a solution copolymerization reactor, which takes into account the time-varying nature of the parameters of the process. The nonlinear model of the process is first converted to an exact LPV model representation in the

  19. Thermodynamic Models from Fluctuation Solution Theory Analysis of Molecular Simulations

    DEFF Research Database (Denmark)

    Christensen, Steen; Peters, Günther H.j.; Hansen, Flemming Yssing

    2007-01-01

    Fluctuation solution theory (FST) is employed to analyze results of molecular dynamics (MD) simulations of liquid mixtures. The objective is to generate parameters for macroscopic GE-models, here the modified Margules model. We present a strategy for choosing the number of parameters included...

  20. A Mesoscopic Model for Protein-Protein Interactions in Solution

    OpenAIRE

    Lund, Mikael; Jönsson, Bo

    2003-01-01

    Protein self-association may be detrimental in biological systems, but can be utilized in a controlled fashion for protein crystallization. It is hence of considerable interest to understand how factors like solution conditions prevent or promote aggregation. Here we present a computational model describing interactions between protein molecules in solution. The calculations are based on a molecular description capturing the detailed structure of the protein molecule using x-ray or nuclear ma...

  1. The Fermi-Pasta-Ulam Model Periodic Solutions

    CERN Document Server

    Arioli, G; Terracini, S

    2003-01-01

    We introduce two novel methods for studying periodic solutions of the FPU beta-model, both numerically and rigorously. One is a variational approach, based on the dual formulation of the problem, and the other involves computer-assisted proofs. These methods are used e.g. to construct a new type of solutions, whose energy is spread among several modes, associated with closely spaced resonances.

  2. Jacobian elliptic wave solutions in an anharmonic molecular crystal model

    International Nuclear Information System (INIS)

    Teh, C.G.R.; Lee, B.S.; Koo, W.K.

    1997-07-01

    Explicit Jacobian elliptic wave solutions are found in the anharmonic molecular crystal model for both the continuum limit and discrete modes. This class of wave solutions include the famous pulse-like and kink-like solitary modes. We would also like to report on the existence of some highly discrete staggered solitary wave modes not found in the continuum limit. (author). 9 refs, 1 fig

  3. Theoretical chemistry periodicities in chemistry and biology

    CERN Document Server

    Eyring, Henry

    1978-01-01

    Theoretical Chemistry: Periodicities in Chemistry and Biology, Volume 4 covers the aspects of theoretical chemistry. The book discusses the stably rotating patterns of reaction and diffusion; the chemistry of inorganic systems exhibiting nonmonotonic behavior; and population cycles. The text also describes the mathematical modeling of excitable media in neurobiology and chemistry; oscillating enzyme reactions; and oscillatory properties and excitability of the heart cell membrane. Selected topics from the theory of physico-chemical instabilities are also encompassed. Chemists, mechanical engin

  4. Mathematical modeling of solute transport in the subsurface

    International Nuclear Information System (INIS)

    Naymik, T.G.

    1987-01-01

    A review of key works on solute transport models indicates that solute transport processes with the exception of advection are still poorly understood. Solute transport models generally do a good job when they are used to test scientific concepts and hypotheses, investigate natural processes, systematically store and manage data, and simulate mass balance of solutes under certain natural conditions. Solute transport models generally are not good for predicting future conditions with a high degree of certainty, or for determining concentrations precisely. The mathematical treatment of solute transport far surpasses their understanding of the process. Investigations of the extent of groundwater contamination and methods to remedy existing problems show the along-term nature of the hazard. Industrial organic compounds may be immiscible in water, highly volatile, or complexed with inorganic as well as other organic compounds; many remain stable in nature almost indefinitely. In the worst case, future disposal of hazardous waste may be restricted to deep burial, as is proposed for radioactive wastes. For investigations pertinent to transport of radionuclides from a geologic repository, the process cannot be fully understood without adequate thermodynamic and kinetic data bases

  5. Multivariate Calibration and Model Integrity for Wood Chemistry Using Fourier Transform Infrared Spectroscopy

    OpenAIRE

    Zhou, Chengfeng; Jiang, Wei; Cheng, Qingzheng; Via, Brian K.

    2015-01-01

    This research addressed a rapid method to monitor hardwood chemical composition by applying Fourier transform infrared (FT-IR) spectroscopy, with particular interest in model performance for interpretation and prediction. Partial least squares (PLS) and principal components regression (PCR) were chosen as the primary models for comparison. Standard laboratory chemistry methods were employed on a mixed genus/species hardwood sample set to collect the original data. PLS was found to provide bet...

  6. Use of Laboratory Data to Model Interstellar Chemistry

    Science.gov (United States)

    Vidali, Gianfranco; Roser, J. E.; Manico, G.; Pirronello, V.

    2006-01-01

    Our laboratory research program is about the formation of molecules on dust grains analogues in conditions mimicking interstellar medium environments. Using surface science techniques, in the last ten years we have investigated the formation of molecular hydrogen and other molecules on different types of dust grain analogues. We analyzed the results to extract quantitative information on the processes of molecule formation on and ejection from dust grain analogues. The usefulness of these data lies in the fact that these results have been employed by theoreticians in models of the chemical evolution of ISM environments.

  7. Thermodynamic modelling of bentonite-groundwater interaction and implications for near field chemistry in a repository for spent fuel

    International Nuclear Information System (INIS)

    Wanner, H.; Wersin, P.; Sierro, N.

    1992-11-01

    Predictions of near field geochemistry are made using a thermodynamic model for bentonite/ground interaction. This model is a refinement and extension of the model developed by the senior author. It is based on recent experiments performed at high solid/water ratio and adapted to the Swedish type of HLW repository design. Thus, from the obtained experimental results on solution composition, the model includes chemical reactions resulting from both the impurities and the main clay fraction within the bentonite. Ion exchange reactions are treated both with and without the contribution of edge sites. Due to its thermodynamic basis, the model exhibits prediction capability over a wide range of conditions in terms of solid/water ratio. The modelling of repository conditions implies, due to the lack of experimental information, simplifications with regard to thermodynamic properties of the bentonite. This mainly involves the non-consideration of the temperature effects and of the acid/base properties of the solid. Nevertheless, our results yield insight into important processes affecting porewater chemistry. Thus, the model suggests that proton exchange reactions may exert a strong control on calcite dissolution within highly compacted bentonite. Estimations of chemical changes over time in the bentonite were done in the basis of a mixing tank model. These results indicate transformation of Na-bentonite to Ca-bentonite over time. The extent of this process, however, critically depends on the amount of carbonate present in the bentonite. (authors) (34 refs.)

  8. Physical chemistry and modelling of the sintering of actinide oxides

    International Nuclear Information System (INIS)

    Lechelle, Jacques

    2013-01-01

    This report gives a synthesis of the work I have carried out or to which I have numerically contributed to from 1996 up to 2012 in the Department of Plutonium Uranium and minor Actinides in Cadarache CEA Center. Their main goal is the study and the modeling of the sintering process of nuclear fuels which is the unifying thread of this document. Both in order to take into account the physical and chemical features of the actinide bearing oxide material and in order to combine the different transport phenomena leading to sintering, a sub-granular scale model is under development. Extension to a varying chemical composition as well as exchanges with the gaseous phase are foreseen. A simulation on a larger scale (pellet scale) is ongoing in the framework of a PhD thesis. Validation means have been tested with (U,Pu)O 2 material on the scale of the pellet (Small Angle Neutron Diffusion), on the scale of powder granules (X-Ray High Resolution Micro-Tomography) and with CeO 2 at the 'Institut de Chimie Separative' in Marcoule on a single crystal scale (Environmental Scanning Electron Microscope). The required microstructure homogeneity for nuclear fuels has led to a campaign of experimental studies about the role of Cr 2 O 3 as a sintering aid. Whole of these studies improve our understanding of fuel sintering and hence leads to an improved mastering of this process. (author) [fr

  9. Modeling of CO2 absorber using an AMP solution

    DEFF Research Database (Denmark)

    Gabrielsen, Jostein; Michelsen, Michael Locht; Stenby, Erling Halfdan

    2006-01-01

    Abstract: An explicit model for carbon dioxide (CO2) solubility in an aqueous solution of 2-amino-2-methyl-1-propanol (AMP) has been proposed and an expression for the heat of absorption of CO2 has been developed as a function of loading and temperature. A rate-based steady-state model for CO2...... to absorption of CO2 into an AMP solution in a packed tower and validated against pilot-plant data from the literature. (c) 2006 American Institute of Chemical Engineers....... absorption into an AMP solution has been proposed, using both the proposed expression for the CO2 solubility and the expression for the heat of absorption along with an expression for the enhancement factor and physicochemical data from the literature. The proposed model has successfully been applied...

  10. A molecular-thermodynamic model for polyelectrolyte solutions

    Energy Technology Data Exchange (ETDEWEB)

    Jiang, J.; Liu, H.; Hu, Y. [Thermodynamics Research Laboratory, East China University of Science and Technology, Shanghai 200237 (China); Prausnitz, J.M. [Department of Chemical Engineering, University of California, Berkeley, and Chemical Sciences Division, Lawrence Berkeley Laboratory, University of California, Berkeley, California 94720 (United States)

    1998-01-01

    Polyelectrolyte solutions are modeled as freely tangent-jointed, charged hard-sphere chains and corresponding counterions in a continuum medium with permitivity {var_epsilon}. By adopting the sticky-point model, the Helmholtz function for polyelectrolyte solutions is derived through the r-particle cavity-correlation function (CCF) for chains of sticky, charged hard spheres. The r-CCF is approximated by a product of effective nearest-neighbor two-particle CCFs; these are determined from the hypernetted-chain and mean-spherical closures (HNC/MSA) inside and outside the hard core, respectively, for the integral equation theory for electrolytes. The colligative properties are given as explicit functions of a scaling parameter {Gamma} that can be estimated by a simple iteration procedure. Osmotic pressures, osmotic coefficients, and activity coefficients are calculated for model solutions with various chain lengths. They are in good agreement with molecular simulation and experimental results. {copyright} {ital 1998 American Institute of Physics.}

  11. Interactive computer modeling of combustion chemistry and coalescence-dispersion modeling of turbulent combustion

    Science.gov (United States)

    Pratt, D. T.

    1984-01-01

    An interactive computer code for simulation of a high-intensity turbulent combustor as a single point inhomogeneous stirred reactor was developed from an existing batch processing computer code CDPSR. The interactive CDPSR code was used as a guide for interpretation and direction of DOE-sponsored companion experiments utilizing Xenon tracer with optical laser diagnostic techniques to experimentally determine the appropriate mixing frequency, and for validation of CDPSR as a mixing-chemistry model for a laboratory jet-stirred reactor. The coalescence-dispersion model for finite rate mixing was incorporated into an existing interactive code AVCO-MARK I, to enable simulation of a combustor as a modular array of stirred flow and plug flow elements, each having a prescribed finite mixing frequency, or axial distribution of mixing frequency, as appropriate. Further increase the speed and reliability of the batch kinetics integrator code CREKID was increased by rewriting in vectorized form for execution on a vector or parallel processor, and by incorporating numerical techniques which enhance execution speed by permitting specification of a very low accuracy tolerance.

  12. Role of solution chemistry on the trapping of radionuclide Th(IV) using titanate nanotubes as an efficient adsorbent

    International Nuclear Information System (INIS)

    Guodong Sheng; Chinese Academy of Sciences, Hefei; Baowei Hu

    2013-01-01

    Titanate nanotubes (TNTs) have attracted great interest in multidisciplinary study since their discovery. The adsorption of thorium [Th(IV)] onto TNTs in the absence and presence of humic acid (HA)/fulvic acid (FA) was studied by batch technique. The influence of pH from 2.0 to 10.0, ionic strength from 0.001 to 0.1 mol L -1 NaClO 4 , and coexisting electrolyte cations (Li + , Na + , K + ) and anions (ClO 4 - , NO 3 - , Cl - ) on the adsorption of Th(IV) onto TNTs was tested. The adsorption isotherms of Th(IV) was determined at pH 3.0 and analyzed with Langmuir and Freundlich adsorption models, respectively. The results demonstrated that the adsorption of Th(IV) onto TNTs increases steeply with increasing pH from 2.0 to 4.0. Generally, HA/FA was showed to enhance Th(IV) adsorption onto TNTs at low pH values, but to reduce Th(IV) adsorption onto TNTs at high pH values. The adsorption of Th(IV) onto TNTs was also dependent on coexisting electrolyte ions in aqueous solution under our experimental conditions. The adsorption of Th(IV) onto TNTs is exothermic and spontaneous. The findings indicating that TNTs can be used as a promising candidate for the enrichment and solidification of Th(IV) or its analogue actinides from large volume solution in real work. (author)

  13. Metal transport across biomembranes: emerging models for a distinct chemistry.

    Science.gov (United States)

    Argüello, José M; Raimunda, Daniel; González-Guerrero, Manuel

    2012-04-20

    Transition metals are essential components of important biomolecules, and their homeostasis is central to many life processes. Transmembrane transporters are key elements controlling the distribution of metals in various compartments. However, due to their chemical properties, transition elements require transporters with different structural-functional characteristics from those of alkali and alkali earth ions. Emerging structural information and functional studies have revealed distinctive features of metal transport. Among these are the relevance of multifaceted events involving metal transfer among participating proteins, the importance of coordination geometry at transmembrane transport sites, and the presence of the largely irreversible steps associated with vectorial transport. Here, we discuss how these characteristics shape novel transition metal ion transport models.

  14. Global solution for a chemotactic haptotactic model of cancer invasion

    Science.gov (United States)

    Tao, Youshan; Wang, Mingjun

    2008-10-01

    This paper deals with a mathematical model of cancer invasion of tissue recently proposed by Chaplain and Lolas. The model consists of a reaction-diffusion-taxis partial differential equation (PDE) describing the evolution of tumour cell density, a reaction-diffusion PDE governing the evolution of the proteolytic enzyme concentration and an ordinary differential equation modelling the proteolysis of the extracellular matrix (ECM). In addition to random motion, the tumour cells are directed not only by haptotaxis (cellular locomotion directed in response to a concentration gradient of adhesive molecules along the ECM) but also by chemotaxis (cellular locomotion directed in response to a concentration gradient of the diffusible proteolytic enzyme). In one space dimension, the global existence and uniqueness of a classical solution to this combined chemotactic-haptotactic model is proved for any chemotactic coefficient χ > 0. In two and three space dimensions, the global existence is proved for small χ/μ (where μ is the logistic growth rate of the tumour cells). The fundamental point of proof is to raise the regularity of a solution from L1 to Lp (p > 1). Furthermore, the existence of blow-up solutions to a sub-model in two space dimensions for large χ shows, to some extent, that the condition that χ/μ is small is necessary for the global existence of a solution to the full model.

  15. A general method for the inclusion of radiation chemistry in astrochemical models.

    Science.gov (United States)

    Shingledecker, Christopher N; Herbst, Eric

    2018-02-21

    In this paper, we propose a general formalism that allows for the estimation of radiolysis decomposition pathways and rate coefficients suitable for use in astrochemical models, with a focus on solid phase chemistry. Such a theory can help increase the connection between laboratory astrophysics experiments and astrochemical models by providing a means for modelers to incorporate radiation chemistry into chemical networks. The general method proposed here is targeted particularly at the majority of species now included in chemical networks for which little radiochemical data exist; however, the method can also be used as a starting point for considering better studied species. We here apply our theory to the irradiation of H 2 O ice and compare the results with previous experimental data.

  16. Effect of surface chemistry, solution pH, and ionic strength on the removal of herbicides diuron and amitrole from water by an activated carbon fiber.

    Science.gov (United States)

    Fontecha-Cámara, M A; López-Ramón, M V; Alvarez-Merino, M A; Moreno-Castilla, C

    2007-01-30

    A study was conducted on the effects of carbon surface chemistry, solution pH, and ionic strength on the removal of diuron and amitrole from aqueous solutions by adsorption on an as-received and oxidized activated carbon fiber. Results obtained were explained by the surface characteristics of the adsorbents and the characteristics of the herbicide molecules. Under the experimental conditions used, diuron uptake was much higher than that of amitrole, despite its larger molecular dimensions, due to the lesser water solubility, greater hydrophobicity, and larger dipolar moment of diuron compared with amitrole. Uptake variations associated with differences in carbon surface oxidation, solution pH, and ionic strength were explained by corresponding changes in electrostatic, hydrophobic, and van der Waals interactions.

  17. Solute transport model for radioisotopes in layered soil

    International Nuclear Information System (INIS)

    Essel, P.

    2010-01-01

    The study considered the transport of a radioactive solute in solution from the surface of the earth down through the soil to the ground water when there is an accidental or intentional spillage of a radioactive material on the surface. The finite difference method was used to model the spatial and temporal profile of moisture content in a soil column using the θ-based Richard's equation leading to solution of the convective-dispersive equation for non-adsorbing solutes numerically. A matlab code has been generated to predict the transport of the radioactive contaminant, spilled on the surface of a vertically heterogeneous soil made up of two layers to determine the residence time of the solute in the unsaturated zone, the time it takes the contaminant to reach the groundwater and the amount of the solute entering the groundwater in various times and the levels of pollution in those times. The model predicted that, then there is a spillage of 7.2g of tritium, on the surface of the ground at the study area, it will take two years for the radionuclide to enter the groundwater and fifteen years to totally leave the unsaturated zone. There is therefore the need to try as much as possible to avoid intentional or accidental spillage of the radionuclide since it has long term effect. (au)

  18. Experimental and modeling studies of small molecule chemistry in expanding spherical flames

    Science.gov (United States)

    Santner, Jeffrey

    Accurate models of flame chemistry are required in order to predict emissions and flame properties, such that clean, efficient engines can be designed more easily. There are three primary methods used to improve such combustion chemistry models - theoretical reaction rate calculations, elementary reaction rate experiments, and combustion system experiments. This work contributes to model improvement through the third method - measurements and analysis of the laminar burning velocity at constraining conditions. Modern combustion systems operate at high pressure with strong exhaust gas dilution in order to improve efficiency and reduce emissions. Additionally, flames under these conditions are sensitized to elementary reaction rates such that measurements constrain modeling efforts. Measurement conditions of the present work operate within this intersection between applications and fundamental science. Experiments utilize a new pressure-release, heated spherical combustion chamber with a variety of fuels (high hydrogen content fuels, formaldehyde (via 1,3,5-trioxane), and C2 fuels) at pressures from 0.5--25 atm, often with dilution by water vapor or carbon dioxide to flame temperatures below 2000 K. The constraining ability of these measurements depends on their uncertainty. Thus, the present work includes a novel analytical estimate of the effects of thermal radiative heat loss on burning velocity measurements in spherical flames. For 1,3,5-trioxane experiments, global measurements are sufficiently sensitive to elementary reaction rates that optimization techniques are employed to indirectly measure the reaction rates of HCO consumption. Besides the influence of flame chemistry on propagation, this work also explores the chemistry involved in production of nitric oxide, a harmful pollutant, within flames. We find significant differences among available chemistry models, both in mechanistic structure and quantitative reaction rates. There is a lack of well

  19. Stability and special solutions to the conducting dusty gas model

    International Nuclear Information System (INIS)

    Calmelet, C.J.

    1987-01-01

    Models of the flow of a dusty, conducting and non-conducting gas are examined. Exact solutions for a conducting dusty gas model in the presence of a magnetic field are developed for two different flow domains. The exact solutions are calculated in the cases of negligible and non-negligible induced magnetic field. Stability theorems are developed which depend on the flow parameters of the dusty gas and the magnetic field. In particular, a universal stability theorem is obtained when the dusty gas flow is electrically conducting in the presence of an applied magnetic field, and the dust particles are non-uniformly distributed

  20. Sketching the Invisible to Predict the Visible: From Drawing to Modeling in Chemistry.

    Science.gov (United States)

    Cooper, Melanie M; Stieff, Mike; DeSutter, Dane

    2017-10-01

    Sketching as a scientific practice goes beyond the simple act of inscribing diagrams onto paper. Scientists produce a wide range of representations through sketching, as it is tightly coupled to model-based reasoning. Chemists in particular make extensive use of sketches to reason about chemical phenomena and to communicate their ideas. However, the chemical sciences have a unique problem in that chemists deal with the unseen world of the atomic-molecular level. Using sketches, chemists strive to develop causal mechanisms that emerge from the structure and behavior of molecular-level entities, to explain observations of the macroscopic visible world. Interpreting these representations and constructing sketches of molecular-level processes is a crucial component of student learning in the modern chemistry classroom. Sketches also serve as an important component of assessment in the chemistry classroom as student sketches give insight into developing mental models, which allows instructors to observe how students are thinking about a process. In this paper we discuss how sketching can be used to promote such model-based reasoning in chemistry and discuss two case studies of curricular projects, CLUE and The Connected Chemistry Curriculum, that have demonstrated a benefit of this approach. We show how sketching activities can be centrally integrated into classroom norms to promote model-based reasoning both with and without component visualizations. Importantly, each of these projects deploys sketching in support of other types of inquiry activities, such as making predictions or depicting models to support a claim; sketching is not an isolated activity but is used as a tool to support model-based reasoning in the discipline. Copyright © 2017 Cognitive Science Society, Inc.

  1. Transitions amongst synchronous solutions in the stochastic Kuramoto model

    Science.gov (United States)

    DeVille, Lee

    2012-05-01

    We consider the Kuramoto model of coupled oscillators with nearest-neighbour coupling and additive white noise. We show that synchronous solutions which are stable without the addition of noise become metastable and that we have transitions amongst synchronous solutions on long timescales. We compute these timescales and, moreover, compute the most likely path in phase space that transitions will follow. We show that these transition timescales do not increase as the number of oscillators in the system increases, and are roughly constant in the system size. Finally, we show that the transitions correspond to a splitting of one synchronous solution into two communities which move independently for some time and which rejoin to form a different synchronous solution.

  2. Methane Feedback on Atmospheric Chemistry: Methods, Models, and Mechanisms

    Science.gov (United States)

    Holmes, Christopher D.

    2018-04-01

    The atmospheric methane (CH4) chemical feedback is a key process for understanding the behavior of atmospheric CH4 and its environmental impact. This work reviews how the feedback is defined and used, then examines the meteorological, chemical, and emission factors that control the feedback strength. Geographical and temporal variations in the feedback are described and explained by HOx (HOx = OH + HO2) production and partitioning. Different CH4 boundary conditions used by models, however, make no meaningful difference to the feedback calculation. The strength of the CH4 feedback depends on atmospheric composition, particularly the atmospheric CH4 burden, and is therefore not constant. Sensitivity tests show that the feedback depends very weakly on temperature, insolation, water vapor, and emissions of NO. While the feedback strength has likely remained within 10% of its present value over the industrial era and likely will over the twenty-first century, neglecting these changes biases our understanding of CH4 impacts. Most environmental consequences per kg of CH4 emissions, including its global warming potential (GWP), scale with the perturbation time, which may have grown as much as 40% over the industrial era and continues to rise.

  3. A new 2D climate model with chemistry and self consistent eddy-parameterization. The impact of airplane NO{sub x} on the chemistry of the atmosphere

    Energy Technology Data Exchange (ETDEWEB)

    Gepraegs, R; Schmitz, G; Peters, D [Institut fuer Atmosphaerenphysik, Kuehlungsborn (Germany)

    1998-12-31

    A 2D version of the ECHAM T21 climate model has been developed. The new model includes an efficient spectral transport scheme with implicit diffusion. Furthermore, photodissociation and chemistry of the NCAR 2D model have been incorporated. A self consistent parametrization scheme is used for eddy heat- and momentum flux in the troposphere. It is based on the heat flux parametrization of Branscome and mixing-length formulation for quasi-geostrophic vorticity. Above 150 hPa the mixing-coefficient K{sub yy} is prescribed. Some of the model results are discussed, concerning especially the impact of aircraft NO{sub x} emission on the model chemistry. (author) 6 refs.

  4. A new 2D climate model with chemistry and self consistent eddy-parameterization. The impact of airplane NO{sub x} on the chemistry of the atmosphere

    Energy Technology Data Exchange (ETDEWEB)

    Gepraegs, R.; Schmitz, G.; Peters, D. [Institut fuer Atmosphaerenphysik, Kuehlungsborn (Germany)

    1997-12-31

    A 2D version of the ECHAM T21 climate model has been developed. The new model includes an efficient spectral transport scheme with implicit diffusion. Furthermore, photodissociation and chemistry of the NCAR 2D model have been incorporated. A self consistent parametrization scheme is used for eddy heat- and momentum flux in the troposphere. It is based on the heat flux parametrization of Branscome and mixing-length formulation for quasi-geostrophic vorticity. Above 150 hPa the mixing-coefficient K{sub yy} is prescribed. Some of the model results are discussed, concerning especially the impact of aircraft NO{sub x} emission on the model chemistry. (author) 6 refs.

  5. The 1-way on-line coupled atmospheric chemistry model system MECO(n – Part 1: Description of the limited-area atmospheric chemistry model COSMO/MESSy

    Directory of Open Access Journals (Sweden)

    A. Kerkweg

    2012-01-01

    Full Text Available The numerical weather prediction model of the Consortium for Small Scale Modelling (COSMO, maintained by the German weather service (DWD, is connected with the Modular Earth Submodel System (MESSy. This effort is undertaken in preparation of a new, limited-area atmospheric chemistry model. Limited-area models require lateral boundary conditions for all prognostic variables. Therefore the quality of a regional chemistry model is expected to improve, if boundary conditions for the chemical constituents are provided by the driving model in consistence with the meteorological boundary conditions. The new developed model is as consistent as possible, with respect to atmospheric chemistry and related processes, with a previously developed global atmospheric chemistry general circulation model: the ECHAM/MESSy Atmospheric Chemistry (EMAC model. The combined system constitutes a new research tool, bridging the global to the meso-γ scale for atmospheric chemistry research. MESSy provides the infrastructure and includes, among others, the process and diagnostic submodels for atmospheric chemistry simulations. Furthermore, MESSy is highly flexible allowing model setups with tailor made complexity, depending on the scientific question. Here, the connection of the MESSy infrastructure to the COSMO model is documented and also the code changes required for the generalisation of regular MESSy submodels. Moreover, previously published prototype submodels for simplified tracer studies are generalised to be plugged-in and used in the global and the limited-area model. They are used to evaluate the TRACER interface implementation in the new COSMO/MESSy model system and the tracer transport characteristics, an important prerequisite for future atmospheric chemistry applications. A supplementary document with further details on the technical implementation of the MESSy interface into COSMO with a complete list of modifications to the COSMO code is provided.

  6. Comprehensive mechanisms for combustion chemistry: Experiment, modeling, and sensitivity analysis

    Energy Technology Data Exchange (ETDEWEB)

    Dryer, F.L.; Yetter, R.A. [Princeton Univ., NJ (United States)

    1993-12-01

    This research program is an integrated experimental/numerical effort to study pyrolysis and oxidation reactions and mechanisms for small-molecule hydrocarbon structures under conditions representative of combustion environments. The experimental aspects of the work are conducted in large diameter flow reactors, at pressures from one to twenty atmospheres, temperatures from 550 K to 1200 K, and with observed reaction times from 10{sup {minus}2} to 5 seconds. Gas sampling of stable reactant, intermediate, and product species concentrations provides not only substantial definition of the phenomenology of reaction mechanisms, but a significantly constrained set of kinetic information with negligible diffusive coupling. Analytical techniques used for detecting hydrocarbons and carbon oxides include gas chromatography (GC), and gas infrared (NDIR) and FTIR methods are utilized for continuous on-line sample detection of light absorption measurements of OH have also been performed in an atmospheric pressure flow reactor (APFR), and a variable pressure flow (VPFR) reactor is presently being instrumented to perform optical measurements of radicals and highly reactive molecular intermediates. The numerical aspects of the work utilize zero and one-dimensional pre-mixed, detailed kinetic studies, including path, elemental gradient sensitivity, and feature sensitivity analyses. The program emphasizes the use of hierarchical mechanistic construction to understand and develop detailed kinetic mechanisms. Numerical studies are utilized for guiding experimental parameter selections, for interpreting observations, for extending the predictive range of mechanism constructs, and to study the effects of diffusive transport coupling on reaction behavior in flames. Modeling using well defined and validated mechanisms for the CO/H{sub 2}/oxidant systems.

  7. The Atmospheric Chemistry and Climate Model Intercomparison Project (ACCMIP): Overview and Description of Models, Simulations and Climate Diagnostics

    Science.gov (United States)

    Lamarque, J.-F.; Shindell, D. T.; Naik, V.; Plummer, D.; Josse, B.; Righi, M.; Rumbold, S. T.; Schulz, M.; Skeie, R. B.; Strode, S.; hide

    2013-01-01

    The Atmospheric Chemistry and Climate Model Intercomparison Project (ACCMIP) consists of a series of time slice experiments targeting the long-term changes in atmospheric composition between 1850 and 2100, with the goal of documenting composition changes and the associated radiative forcing. In this overview paper, we introduce the ACCMIP activity, the various simulations performed (with a requested set of 14) and the associated model output. The 16 ACCMIP models have a wide range of horizontal and vertical resolutions, vertical extent, chemistry schemes and interaction with radiation and clouds. While anthropogenic and biomass burning emissions were specified for all time slices in the ACCMIP protocol, it is found that the natural emissions are responsible for a significant range across models, mostly in the case of ozone precursors. The analysis of selected present-day climate diagnostics (precipitation, temperature, specific humidity and zonal wind) reveals biases consistent with state-of-the-art climate models. The model-to- model comparison of changes in temperature, specific humidity and zonal wind between 1850 and 2000 and between 2000 and 2100 indicates mostly consistent results. However, models that are clear outliers are different enough from the other models to significantly affect their simulation of atmospheric chemistry.

  8. Dealing with Multiple Solutions in Structural Vector Autoregressive Models.

    Science.gov (United States)

    Beltz, Adriene M; Molenaar, Peter C M

    2016-01-01

    Structural vector autoregressive models (VARs) hold great potential for psychological science, particularly for time series data analysis. They capture the magnitude, direction of influence, and temporal (lagged and contemporaneous) nature of relations among variables. Unified structural equation modeling (uSEM) is an optimal structural VAR instantiation, according to large-scale simulation studies, and it is implemented within an SEM framework. However, little is known about the uniqueness of uSEM results. Thus, the goal of this study was to investigate whether multiple solutions result from uSEM analysis and, if so, to demonstrate ways to select an optimal solution. This was accomplished with two simulated data sets, an empirical data set concerning children's dyadic play, and modifications to the group iterative multiple model estimation (GIMME) program, which implements uSEMs with group- and individual-level relations in a data-driven manner. Results revealed multiple solutions when there were large contemporaneous relations among variables. Results also verified several ways to select the correct solution when the complete solution set was generated, such as the use of cross-validation, maximum standardized residuals, and information criteria. This work has immediate and direct implications for the analysis of time series data and for the inferences drawn from those data concerning human behavior.

  9. Coupling between solute transport and chemical reactions models

    International Nuclear Information System (INIS)

    Samper, J.; Ajora, C.

    1993-01-01

    During subsurface transport, reactive solutes are subject to a variety of hydrodynamic and chemical processes. The major hydrodynamic processes include advection and convection, dispersion and diffusion. The key chemical processes are complexation including hydrolysis and acid-base reactions, dissolution-precipitation, reduction-oxidation, adsorption and ion exchange. The combined effects of all these processes on solute transport must satisfy the principle of conservation of mass. The statement of conservation of mass for N mobile species leads to N partial differential equations. Traditional solute transport models often incorporate the effects of hydrodynamic processes rigorously but oversimplify chemical interactions among aqueous species. Sophisticated chemical equilibrium models, on the other hand, incorporate a variety of chemical processes but generally assume no-flow systems. In the past decade, coupled models accounting for complex hydrological and chemical processes, with varying degrees of sophistication, have been developed. The existing models of reactive transport employ two basic sets of equations. The transport of solutes is described by a set of partial differential equations, and the chemical processes, under the assumption of equilibrium, are described by a set of nonlinear algebraic equations. An important consideration in any approach is the choice of primary dependent variables. Most existing models cannot account for the complete set of chemical processes, cannot be easily extended to include mixed chemical equilibria and kinetics, and cannot handle practical two and three dimensional problems. The difficulties arise mainly from improper selection of the primary variables in the transport equations. (Author) 38 refs

  10. Development of collaborative-creative learning model using virtual laboratory media for instrumental analytical chemistry lectures

    Science.gov (United States)

    Zurweni, Wibawa, Basuki; Erwin, Tuti Nurian

    2017-08-01

    The framework for teaching and learning in the 21st century was prepared with 4Cs criteria. Learning providing opportunity for the development of students' optimal creative skills is by implementing collaborative learning. Learners are challenged to be able to compete, work independently to bring either individual or group excellence and master the learning material. Virtual laboratory is used for the media of Instrumental Analytical Chemistry (Vis, UV-Vis-AAS etc) lectures through simulations computer application and used as a substitution for the laboratory if the equipment and instruments are not available. This research aims to design and develop collaborative-creative learning model using virtual laboratory media for Instrumental Analytical Chemistry lectures, to know the effectiveness of this design model adapting the Dick & Carey's model and Hannafin & Peck's model. The development steps of this model are: needs analyze, design collaborative-creative learning, virtual laboratory media using macromedia flash, formative evaluation and test of learning model effectiveness. While, the development stages of collaborative-creative learning model are: apperception, exploration, collaboration, creation, evaluation, feedback. Development of collaborative-creative learning model using virtual laboratory media can be used to improve the quality learning in the classroom, overcome the limitation of lab instruments for the real instrumental analysis. Formative test results show that the Collaborative-Creative Learning Model developed meets the requirements. The effectiveness test of students' pretest and posttest proves significant at 95% confidence level, t-test higher than t-table. It can be concluded that this learning model is effective to use for Instrumental Analytical Chemistry lectures.

  11. Effects of Rhenium Addition on the Temporal Evolution of the Nanostructure and Chemistry of a Model Ni-Cr-Al Superalloy. 2; Analysis of the Coarsening Behavior

    Science.gov (United States)

    Yoon, Kevin E.; Noebe, Ronald D.; Seidman, David N.

    2007-01-01

    The temporal evolution of the nanostructure and chemistry of a model Ni-8.5 at.% Cr-10 at.% Al alloy with the addition of 2 at.% Re was studied using transmission electron microscopy and atom-probe tomography in order to measure the number density and mean radius of the y' (LIZ) precipitates and the chemistry of the y'-precipitates and the y (fcc)-matrix. In this article, the coarsening behavior of the y'-precipitates is discussed in detail and compared with the Umantsev-Olson model for multi-component alloys. In addition, the experimental results are evaluated with PrecipiCalc(TradeMark) simulations. The results show that the diffusivities of the solute elements play a major role in the coarsening behavior of the y'-precipitates and that the addition of Re retards the coarsening kinetics and stabilizes the spheroidal morphology of the precipitates by reducing the interfacial energy.

  12. Stability of subsystem solutions in agent-based models

    Science.gov (United States)

    Perc, Matjaž

    2018-01-01

    The fact that relatively simple entities, such as particles or neurons, or even ants or bees or humans, give rise to fascinatingly complex behaviour when interacting in large numbers is the hallmark of complex systems science. Agent-based models are frequently employed for modelling and obtaining a predictive understanding of complex systems. Since the sheer number of equations that describe the behaviour of an entire agent-based model often makes it impossible to solve such models exactly, Monte Carlo simulation methods must be used for the analysis. However, unlike pairwise interactions among particles that typically govern solid-state physics systems, interactions among agents that describe systems in biology, sociology or the humanities often involve group interactions, and they also involve a larger number of possible states even for the most simplified description of reality. This begets the question: when can we be certain that an observed simulation outcome of an agent-based model is actually stable and valid in the large system-size limit? The latter is key for the correct determination of phase transitions between different stable solutions, and for the understanding of the underlying microscopic processes that led to these phase transitions. We show that a satisfactory answer can only be obtained by means of a complete stability analysis of subsystem solutions. A subsystem solution can be formed by any subset of all possible agent states. The winner between two subsystem solutions can be determined by the average moving direction of the invasion front that separates them, yet it is crucial that the competing subsystem solutions are characterised by a proper composition and spatiotemporal structure before the competition starts. We use the spatial public goods game with diverse tolerance as an example, but the approach has relevance for a wide variety of agent-based models.

  13. LED-based Photometric Stereo: Modeling, Calibration and Numerical Solutions

    DEFF Research Database (Denmark)

    Quéau, Yvain; Durix, Bastien; Wu, Tao

    2018-01-01

    We conduct a thorough study of photometric stereo under nearby point light source illumination, from modeling to numerical solution, through calibration. In the classical formulation of photometric stereo, the luminous fluxes are assumed to be directional, which is very difficult to achieve in pr...

  14. The mathematical models of solution mining and case study

    International Nuclear Information System (INIS)

    Jacobson, R.H.; Waskovsky, J.; Wang Xiwen; Wang Haifeng

    1991-01-01

    The mathematical model of parameters which describe solution mining and the principle of ore leaching are presented theoretically and thoroughly with the emphasis on in-situ leaching with a biolixiviant, furthermore, the example of bioleach mining, or biomining, in an abandoned underground copper mine is discussed

  15. Approximate Solutions of Interactive Dynamic Influence Diagrams Using Model Clustering

    DEFF Research Database (Denmark)

    Zeng, Yifeng; Doshi, Prashant; Qiongyu, Cheng

    2007-01-01

    Interactive dynamic influence diagrams (I-DIDs) offer a transparent and semantically clear representation for the sequential decision-making problem over multiple time steps in the presence of other interacting agents. Solving I-DIDs exactly involves knowing the solutions of possible models...

  16. Stationary solutions of multicomponent chiral and gauge models

    International Nuclear Information System (INIS)

    Chudnovsky, D.V.; Chudnovsky, G.V.

    1979-01-01

    The authors examine stationary solutions of completely integrable systems in (x, t) dimensions having infinitely many components. Among the cases under investigation are: (1) the infinite-component non-linear Schroedinger equation; (2) infinite component CPsup(Ω) or SU(N) sigma-models; (3) general gauge and chiral completely integrable systems. (Auth.)

  17. Foam for Enhanced Oil Recovery : Modeling and Analytical Solutions

    NARCIS (Netherlands)

    Ashoori, E.

    2012-01-01

    Foam increases sweep in miscible- and immiscible-gas enhanced oil recovery by decreasing the mobility of gas enormously. This thesis is concerned with the simulations and analytical solutions for foam flow for the purpose of modeling foam EOR in a reservoir. For the ultimate goal of upscaling our

  18. Interpolation solution of the single-impurity Anderson model

    International Nuclear Information System (INIS)

    Kuzemsky, A.L.

    1990-10-01

    The dynamical properties of the single-impurity Anderson model (SIAM) is studied using a novel Irreducible Green's Function method (IGF). The new solution for one-particle GF interpolating between the strong and weak correlation limits is obtained. The unified concept of relevant mean-field renormalizations is indispensable for strong correlation limit. (author). 21 refs

  19. Analysis and modeling of alkali halide aqueous solutions

    DEFF Research Database (Denmark)

    Kim, Sun Hyung; Anantpinijwatna, Amata; Kang, Jeong Won

    2016-01-01

    on calculations for various electrolyte properties of alkali halide aqueous solutions such as mean ionic activity coefficients, osmotic coefficients, and salt solubilities. The model covers highly nonideal electrolyte systems such as lithium chloride, lithium bromide and lithium iodide, that is, systems...

  20. Orbifolds and Exact Solutions of Strongly-Coupled Matrix Models

    Science.gov (United States)

    Córdova, Clay; Heidenreich, Ben; Popolitov, Alexandr; Shakirov, Shamil

    2018-02-01

    We find an exact solution to strongly-coupled matrix models with a single-trace monomial potential. Our solution yields closed form expressions for the partition function as well as averages of Schur functions. The results are fully factorized into a product of terms linear in the rank of the matrix and the parameters of the model. We extend our formulas to include both logarithmic and finite-difference deformations, thereby generalizing the celebrated Selberg and Kadell integrals. We conjecture a formula for correlators of two Schur functions in these models, and explain how our results follow from a general orbifold-like procedure that can be applied to any one-matrix model with a single-trace potential.

  1. Curved-space classical solutions of a massive supermatrix model

    International Nuclear Information System (INIS)

    Azuma, Takehiro; Bagnoud, Maxime

    2003-01-01

    We investigate here a supermatrix model with a mass term and a cubic interaction. It is based on the super Lie algebra osp(1 vertical bar 32,R), which could play a role in the construction of the eleven-dimensional M-theory. This model contains a massive version of the IIB matrix model, where some fields have a tachyonic mass term. Therefore, the trivial vacuum of this theory is unstable. However, this model possesses several classical solutions where these fields build noncommutative curved spaces and these solutions are shown to be energetically more favorable than the trivial vacuum. In particular, we describe in details two cases, the SO(3)xSO(3)xSO(3) (three fuzzy 2-spheres) and the SO(9) (fuzzy 8-sphere) classical backgrounds

  2. Quantum decay model with exact explicit analytical solution

    Science.gov (United States)

    Marchewka, Avi; Granot, Er'El

    2009-01-01

    A simple decay model is introduced. The model comprises a point potential well, which experiences an abrupt change. Due to the temporal variation, the initial quantum state can either escape from the well or stay localized as a new bound state. The model allows for an exact analytical solution while having the necessary features of a decay process. The results show that the decay is never exponential, as classical dynamics predicts. Moreover, at short times the decay has a fractional power law, which differs from perturbation quantum method predictions. At long times the decay includes oscillations with an envelope that decays algebraically. This is a model where the final state can be either continuous or localized, and that has an exact analytical solution.

  3. Small-scale engagement model with arrivals: analytical solutions

    International Nuclear Information System (INIS)

    Engi, D.

    1977-04-01

    This report presents an analytical model of small-scale battles. The specific impetus for this effort was provided by a need to characterize hypothetical battles between guards at a nuclear facility and their potential adversaries. The solution procedure can be used to find measures of a number of critical parameters; for example, the win probabilities and the expected duration of the battle. Numerical solutions are obtainable if the total number of individual combatants on the opposing sides is less than 10. For smaller force size battles, with one or two combatants on each side, symbolic solutions can be found. The symbolic solutions express the output parameters abstractly in terms of symbolic representations of the input parameters while the numerical solutions are expressed as numerical values. The input parameters are derived from the probability distributions of the attrition and arrival processes. The solution procedure reduces to solving sets of linear equations that have been constructed from the input parameters. The approach presented in this report does not address the problems associated with measuring the inputs. Rather, this report attempts to establish a relatively simple structure within which small-scale battles can be studied

  4. Variational data assimilation schemes for transport and transformation models of atmospheric chemistry

    Science.gov (United States)

    Penenko, Alexey; Penenko, Vladimir; Tsvetova, Elena; Antokhin, Pavel

    2016-04-01

    The work is devoted to data assimilation algorithm for atmospheric chemistry transport and transformation models. In the work a control function is introduced into the model source term (emission rate) to provide flexibility to adjust to data. This function is evaluated as the constrained minimum of the target functional combining a control function norm with a norm of the misfit between measured data and its model-simulated analog. Transport and transformation processes model is acting as a constraint. The constrained minimization problem is solved with Euler-Lagrange variational principle [1] which allows reducing it to a system of direct, adjoint and control function estimate relations. This provides a physically-plausible structure of the resulting analysis without model error covariance matrices that are sought within conventional approaches to data assimilation. High dimensionality of the atmospheric chemistry models and a real-time mode of operation demand for computational efficiency of the data assimilation algorithms. Computational issues with complicated models can be solved by using a splitting technique. Within this approach a complex model is split to a set of relatively independent simpler models equipped with a coupling procedure. In a fine-grained approach data assimilation is carried out quasi-independently on the separate splitting stages with shared measurement data [2]. In integrated schemes data assimilation is carried out with respect to the split model as a whole. We compare the two approaches both theoretically and numerically. Data assimilation on the transport stage is carried out with a direct algorithm without iterations. Different algorithms to assimilate data on nonlinear transformation stage are compared. In the work we compare data assimilation results for both artificial and real measurement data. With these data we study the impact of transformation processes and data assimilation to the performance of the modeling system [3]. The

  5. Finite-Difference Solution for Laminar or Turbulent Boundary Layer Flow over Axisymmetric Bodies with Ideal Gas, CF4, or Equilibrium Air Chemistry

    Science.gov (United States)

    Hamilton, H. Harris, II; Millman, Daniel R.; Greendyke, Robert B.

    1992-01-01

    A computer code was developed that uses an implicit finite-difference technique to solve nonsimilar, axisymmetric boundary layer equations for both laminar and turbulent flow. The code can treat ideal gases, air in chemical equilibrium, and carbon tetrafluoride (CF4), which is a useful gas for hypersonic blunt-body simulations. This is the only known boundary layer code that can treat CF4. Comparisons with experimental data have demonstrated that accurate solutions are obtained. The method should prove useful as an analysis tool for comparing calculations with wind tunnel experiments and for making calculations about flight vehicles where equilibrium air chemistry assumptions are valid.

  6. Aespoe HRL - Geoscientific evaluation 1997/4. Results from pre-investigation and detailed site characterization. Comparison of predictions and observations. Hydrogeology, groundwater chemistry and transport of solutes

    Energy Technology Data Exchange (ETDEWEB)

    Rhen, I; Gustafson, Gunnar [VBB Viak AB, Goeteborg (Sweden); Wikberg, P [Swedish Nuclear Fuel and Waste Management Co., Stockholm (Sweden)

    1997-06-01

    The pre-investigations for the Aespoe Hard Rock Laboratory were started in 1986 and involved extensive field measurements, aimed at characterizing the rock formations with regard to geology, hydrogeology, hydrochemistry and rock mechanics. Prior to the excavation in 1990 predictions were made for the excavation phase concerning: geology, ground water flow and chemistry, transport of solutes and mechanical stability. This report presents a comparison between these predictions and the observations made during the excavation. Also, investigation methods for the 700-2874 m sections of the tunnel are evaluated. 157 refs, 190 figs, 37 tabs.

  7. Aespoe HRL - Geoscientific evaluation 1997/4. Results from pre-investigation and detailed site characterization. Comparison of predictions and observations. Hydrogeology, groundwater chemistry and transport of solutes

    International Nuclear Information System (INIS)

    Rhen, I.; Gustafson, Gunnar; Wikberg, P.

    1997-06-01

    The pre-investigations for the Aespoe Hard Rock Laboratory were started in 1986 and involved extensive field measurements, aimed at characterizing the rock formations with regard to geology, hydrogeology, hydrochemistry and rock mechanics. Prior to the excavation in 1990 predictions were made for the excavation phase concerning: geology, ground water flow and chemistry, transport of solutes and mechanical stability. This report presents a comparison between these predictions and the observations made during the excavation. Also, investigation methods for the 700-2874 m sections of the tunnel are evaluated

  8. Solution of the strong CP problem in models with scalars

    International Nuclear Information System (INIS)

    Dimopoulos, S.

    1978-01-01

    A possible solution to the strong CP problem is pointed out within the context of a Weinberg--Salam model with two Higgs fields coupled in a Peccei--Quinn symmetric fashion. This is done by extending the colour group to a bigger simple group which is broken at some very high energy. The model contains a heavy axion. No old or new U(1) problem re-emerges. 31 references

  9. Zebrabase: An intuitive tracking solution for aquatic model organisms

    OpenAIRE

    Oltova, Jana; Bartunek, Petr; Machonova, Olga; Svoboda, Ondrej; Skuta, Ctibor; Jindrich, Jindrich

    2018-01-01

    Small fish species, like zebrafish or medaka, are constantly gaining popularity in basic research and disease modeling as a useful alternative to rodent model organisms. However, the tracking options for fish within a facility are rather limited. Here, we present an aquatic species tracking database, Zebrabase, developed in our zebrafish research and breeding facility that represents a practical and scalable solution and an intuitive platform for scientists, fish managers and caretakers, in b...

  10. Numerical solution of dynamic equilibrium models under Poisson uncertainty

    DEFF Research Database (Denmark)

    Posch, Olaf; Trimborn, Timo

    2013-01-01

    We propose a simple and powerful numerical algorithm to compute the transition process in continuous-time dynamic equilibrium models with rare events. In this paper we transform the dynamic system of stochastic differential equations into a system of functional differential equations of the retar...... solution to Lucas' endogenous growth model under Poisson uncertainty are used to compute the exact numerical error. We show how (potential) catastrophic events such as rare natural disasters substantially affect the economic decisions of households....

  11. Analytic solution of the Starobinsky model for inflation

    Energy Technology Data Exchange (ETDEWEB)

    Paliathanasis, Andronikos [Universidad Austral de Chile, Instituto de Ciencias Fisicas y Matematicas, Valdivia (Chile); Durban University of Technology, Institute of Systems Science, Durban (South Africa)

    2017-07-15

    We prove that the field equations of the Starobinsky model for inflation in a Friedmann-Lemaitre-Robertson-Walker metric constitute an integrable system. The analytical solution in terms of a Painleve series for the Starobinsky model is presented for the case of zero and nonzero spatial curvature. In both cases the leading-order term describes the radiation era provided by the corresponding higher-order theory. (orig.)

  12. Similarity solutions for systems arising from an Aedes aegypti model

    Science.gov (United States)

    Freire, Igor Leite; Torrisi, Mariano

    2014-04-01

    In a recent paper a new model for the Aedes aegypti mosquito dispersal dynamics was proposed and its Lie point symmetries were investigated. According to the carried group classification, the maximal symmetry Lie algebra of the nonlinear cases is reached whenever the advection term vanishes. In this work we analyze the family of systems obtained when the wind effects on the proposed model are neglected. Wide new classes of solutions to the systems under consideration are obtained.

  13. A simple one-step chemistry model for partially premixed hydrocarbon combustion

    Energy Technology Data Exchange (ETDEWEB)

    Fernandez-Tarrazo, Eduardo [Instituto Nacional de Tecnica Aeroespacial, Madrid (Spain); Sanchez, Antonio L. [Area de Mecanica de Fluidos, Universidad Carlos III de Madrid, Leganes 28911 (Spain); Linan, Amable [ETSI Aeronauticos, Pl. Cardenal Cisneros 3, Madrid 28040 (Spain); Williams, Forman A. [Department of Mechanical and Aerospace Engineering, University of California San Diego, La Jolla, CA 92093-0411 (United States)

    2006-10-15

    This work explores the applicability of one-step irreversible Arrhenius kinetics with unity reaction order to the numerical description of partially premixed hydrocarbon combustion. Computations of planar premixed flames are used in the selection of the three model parameters: the heat of reaction q, the activation temperature T{sub a}, and the preexponential factor B. It is seen that changes in q with equivalence ratio f need to be introduced in fuel-rich combustion to describe the effect of partial fuel oxidation on the amount of heat released, leading to a universal linear variation q(f) for f>1 for all hydrocarbons. The model also employs a variable activation temperature T{sub a}(f) to mimic changes in the underlying chemistry in rich and very lean flames. The resulting chemistry description is able to reproduce propagation velocities of diluted and undiluted flames accurately over the whole flammability limit. Furthermore, computations of methane-air counterflow diffusion flames are used to test the proposed chemistry under nonpremixed conditions. The model not only predicts the critical strain rate at extinction accurately but also gives near-extinction flames with oxygen leakage, thereby overcoming known predictive limitations of one-step Arrhenius kinetics. (author)

  14. The latest general chemistry

    International Nuclear Information System (INIS)

    Ryu, Geun Bae; Choi, Se Yeong; Kim, Chin Yeong; Yoon, Gil Jung; Lee, Eun Seok; Seo, Moon Gyu

    1995-02-01

    This book deals with the latest general chemistry, which is comprised of twenty-three chapters, the contents of this book are introduction, theory of atoms and molecule, chemical formula and a chemical reaction formula, structure of atoms, nature of atoms and the periodic table, structure of molecule and spectrum, gas, solution, solid, chemical combination, chemical reaction speed, chemical equilibrium, thermal chemistry, oxidation-reduction, electrochemistry, acid-base, complex, aquatic chemistry, air chemistry, nuclear chemistry, metal and nonmetal, organic chemistry and biochemistry. It has exercise in the end of each chapter.

  15. Measurement-based modeling of bromine chemistry in the boundary layer: 1. Bromine chemistry at the Dead Sea

    Science.gov (United States)

    Tas, E.; Peleg, M.; Pedersen, D. U.; Matveev, V.; Pour Biazar, A.; Luria, M.

    2006-12-01

    The Dead Sea is an excellent natural laboratory for the investigation of Reactive Bromine Species (RBS) chemistry, due to the high RBS levels observed in this area, combined with anthropogenic air pollutants up to several ppb. The present study investigated the basic chemical mechanism of RBS at the Dead Sea using a numerical one-dimensional chemical model. Simulations were based on data obtained from comprehensive measurements performed at sites along the Dead Sea. The simulations showed that the high BrO levels measured frequently at the Dead Sea could only partially be attributed to the highly concentrated Br- present in the Dead Sea water. Furthermore, the RBS activity at the Dead Sea cannot solely be explained by a pure gas phase mechanism. This paper presents a chemical mechanism which can account for the observed chemical activity at the Dead Sea, with the addition of only two heterogeneous processes: the "Bromine Explosion" mechanism and the heterogeneous decomposition of BrONO2. Ozone frequently dropped below a threshold value of ~1 to 2 ppbv at the Dead Sea evaporation ponds, and in such cases, O3 became a limiting factor for the production of BrOx (BrO+Br). The entrainment of O3 fluxes into the evaporation ponds was found to be essential for the continuation of RBS activity, and to be the main reason for the jagged diurnal pattern of BrO observed in the Dead Sea area, and for the positive correlation observed between BrO and O3 at low O3 concentrations. The present study has shown that the heterogeneous decomposition of BrONO2 has a great potential to affect the RBS activity in areas influenced by anthropogenic emissions, mainly due to the positive correlation between the rate of this process and the levels of NO2. Further investigation of the influence of the decomposition of BrONO2 may be especially important in understanding the RBS activity at mid-latitudes.

  16. Measurement-based modeling of bromine chemistry in the boundary layer: 1. Bromine chemistry at the Dead Sea

    Directory of Open Access Journals (Sweden)

    E. Tas

    2006-01-01

    Full Text Available The Dead Sea is an excellent natural laboratory for the investigation of Reactive Bromine Species (RBS chemistry, due to the high RBS levels observed in this area, combined with anthropogenic air pollutants up to several ppb. The present study investigated the basic chemical mechanism of RBS at the Dead Sea using a numerical one-dimensional chemical model. Simulations were based on data obtained from comprehensive measurements performed at sites along the Dead Sea. The simulations showed that the high BrO levels measured frequently at the Dead Sea could only partially be attributed to the highly concentrated Br− present in the Dead Sea water. Furthermore, the RBS activity at the Dead Sea cannot solely be explained by a pure gas phase mechanism. This paper presents a chemical mechanism which can account for the observed chemical activity at the Dead Sea, with the addition of only two heterogeneous processes: the "Bromine Explosion" mechanism and the heterogeneous decomposition of BrONO2. Ozone frequently dropped below a threshold value of ~1 to 2 ppbv at the Dead Sea evaporation ponds, and in such cases, O3 became a limiting factor for the production of BrOx (BrO+Br. The entrainment of O3 fluxes into the evaporation ponds was found to be essential for the continuation of RBS activity, and to be the main reason for the jagged diurnal pattern of BrO observed in the Dead Sea area, and for the positive correlation observed between BrO and O3 at low O3 concentrations. The present study has shown that the heterogeneous decomposition of BrONO2 has a great potential to affect the RBS activity in areas influenced by anthropogenic emissions, mainly due to the positive correlation between the rate of this process and the levels of NO2. Further investigation of the influence of the decomposition of BrONO2 may be especially important in understanding the RBS activity at mid-latitudes.

  17. The secret to successful solute-transport modeling

    Science.gov (United States)

    Konikow, Leonard F.

    2011-01-01

    Modeling subsurface solute transport is difficult—more so than modeling heads and flows. The classical governing equation does not always adequately represent what we see at the field scale. In such cases, commonly used numerical models are solving the wrong equation. Also, the transport equation is hyperbolic where advection is dominant, and parabolic where hydrodynamic dispersion is dominant. No single numerical method works well for all conditions, and for any given complex field problem, where seepage velocity is highly variable, no one method will be optimal everywhere. Although we normally expect a numerically accurate solution to the governing groundwater-flow equation, errors in concentrations from numerical dispersion and/or oscillations may be large in some cases. The accuracy and efficiency of the numerical solution to the solute-transport equation are more sensitive to the numerical method chosen than for typical groundwater-flow problems. However, numerical errors can be kept within acceptable limits if sufficient computational effort is expended. But impractically long

  18. Solution to a fuel-and-cladding rewetting model

    International Nuclear Information System (INIS)

    Olek, S.

    1989-06-01

    A solution by the Wiener-Hopf technique is derived for a model for the rewetting of a nuclear fuel rod. The gap between the fuel and the cladding is modelled by an imperfect contact between the two. A constant heat transfer coefficient is assumed on the wet side, whereas the dry side is assumed to be adiabatic. The solution for the rewetting temperature is in the form of an integral whose integrand contains the model parameters, including the rewetting velocity. Numerical results are presented for a large number of these parameters. It is shown that there are such large values of the rewetting temperature and the gap resistance, or such low values of the initial wall temperature, for which the rewetting velocity is unaffected by the fuel properties. (author) l fig., 7 tabs., 17 refs

  19. Brane solutions of a spherical sigma model in six dimensions

    International Nuclear Information System (INIS)

    Lee, Hyun Min; Papazoglou, Antonios

    2005-01-01

    We explore solutions of six-dimensional gravity coupled to a non-linear sigma model, in the presence of codimension-two branes. We investigate the compactifications induced by a spherical scalar manifold and analyze the conditions under which they are of finite volume and singularity free. We discuss the issue of single-valuedness of the scalar fields and provide some special embedding of the scalar manifold to the internal space which solves this problem. These brane solutions furnish some self-tuning features, however they do not provide a satisfactory explanation of the vanishing of the effective four-dimensional cosmological constant. We discuss the properties of this model in relation with the self-tuning example based on a hyperbolic sigma model

  20. Model-based dispersive wave processing: A recursive Bayesian solution

    International Nuclear Information System (INIS)

    Candy, J.V.; Chambers, D.H.

    1999-01-01

    Wave propagation through dispersive media represents a significant problem in many acoustic applications, especially in ocean acoustics, seismology, and nondestructive evaluation. In this paper we propose a propagation model that can easily represent many classes of dispersive waves and proceed to develop the model-based solution to the wave processing problem. It is shown that the underlying wave system is nonlinear and time-variable requiring a recursive processor. Thus the general solution to the model-based dispersive wave enhancement problem is developed using a Bayesian maximum a posteriori (MAP) approach and shown to lead to the recursive, nonlinear extended Kalman filter (EKF) processor. The problem of internal wave estimation is cast within this framework. The specific processor is developed and applied to data synthesized by a sophisticated simulator demonstrating the feasibility of this approach. copyright 1999 Acoustical Society of America.

  1. Modeling the Quiet Time Outflow Solution in the Polar Cap

    Science.gov (United States)

    Glocer, Alex

    2011-01-01

    We use the Polar Wind Outflow Model (PWOM) to study the geomagnetically quiet conditions in the polar cap during solar maximum, The PWOM solves the gyrotropic transport equations for O(+), H(+), and He(+) along several magnetic field lines in the polar region in order to reconstruct the full 3D solution. We directly compare our simulation results to the data based empirical model of Kitamura et al. [2011] of electron density, which is based on 63 months of Akebono satellite observations. The modeled ion and electron temperatures are also compared with a statistical compilation of quiet time data obtained by the EISCAT Svalbard Radar (ESR) and Intercosmos Satellites (Kitamura et al. [2011]). The data and model agree reasonably well. This study shows that photoelectrons play an important role in explaining the differences between sunlit and dark results, ion composition, as well as ion and electron temperatures of the quiet time polar wind solution. Moreover, these results provide validation of the PWOM's ability to model the quiet time ((background" solution.

  2. Travelling Wave Solutions in Multigroup Age-Structured Epidemic Models

    Science.gov (United States)

    Ducrot, Arnaut; Magal, Pierre; Ruan, Shigui

    2010-01-01

    Age-structured epidemic models have been used to describe either the age of individuals or the age of infection of certain diseases and to determine how these characteristics affect the outcomes and consequences of epidemiological processes. Most results on age-structured epidemic models focus on the existence, uniqueness, and convergence to disease equilibria of solutions. In this paper we investigate the existence of travelling wave solutions in a deterministic age-structured model describing the circulation of a disease within a population of multigroups. Individuals of each group are able to move with a random walk which is modelled by the classical Fickian diffusion and are classified into two subclasses, susceptible and infective. A susceptible individual in a given group can be crisscross infected by direct contact with infective individuals of possibly any group. This process of transmission can depend upon the age of the disease of infected individuals. The goal of this paper is to provide sufficient conditions that ensure the existence of travelling wave solutions for the age-structured epidemic model. The case of two population groups is numerically investigated which applies to the crisscross transmission of feline immunodeficiency virus (FIV) and some sexual transmission diseases.

  3. The Titan Haze Simulation Experiment: Latest Laboratory Results and Dedicated Plasma Chemistry Model

    Science.gov (United States)

    Sciamma-O'Brien, Ella; Raymond, Alexander; Mazur, Eric; Salama, Farid

    2018-06-01

    Here, we present the latest results on the gas and solid phase analyses in the Titan Haze Simulation (THS) experiment. The THS experiment, developed at NASA Ames’ COSmIC facility is a unique experimental platform that allows us to simulate Titan’s complex atmospheric chemistry at Titan-like temperature (200 K) by cooling down N2-CH4-based mixtures in a supersonic expansion before inducing the chemistry by plasma.Gas phase: The residence time of the jet-accelerated gas in the active plasma region is less than 4 µs, which results in a truncated chemistry enabling us to control how far in the chain of reactions the chemistry is processing. By adding heavier molecules in the initial gas mixture, it is then possible to study the first and intermediate steps of Titan’s atmospheric chemistry as well as specific chemical pathways, as demonstrated by mass spectrometry and comparison to Cassini CAPS data [1]. A new model was recently developed to simulate the plasma chemistry in the THS. Calculated mass spectra produced by this model are in good agreement with the experimental THS mass spectra, confirming that the short residence time in the plasma cavity limits the growth of larger species [2].Solid phase: Scanning electron microscopy and infrared spectroscopy have been used to investigate the effect of the initial gas mixture on the morphology of the THS Titan aerosol analogs as well as on the level and nature of the nitrogen incorporation into these aerosols. A comparison to Cassini VIMS observational data has shown that the THS aerosols produced in simpler mixtures, i.e., that contain more nitrogen and where the N-incorporation is in isocyanide-type molecules instead of nitriles, are more representative of Titan’s aerosols [3]. In addition, a new optical constant facility has been developed at NASA Ames that allows us to determine the complex refractive indices of THS Titan aerosol analogs from NIR to FIR (0.76-222 cm-1). The facility and preliminary results

  4. Mesoscale modeling of solute precipitation and radiation damage

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Yongfeng [Idaho National Lab. (INL), Idaho Falls, ID (United States); Schwen, Daniel [Idaho National Lab. (INL), Idaho Falls, ID (United States); Ke, Huibin [Idaho National Lab. (INL), Idaho Falls, ID (United States); Univ. of Wisconsin, Madison, WI (United States); Bai, Xianming [Idaho National Lab. (INL), Idaho Falls, ID (United States); Hales, Jason [Idaho National Lab. (INL), Idaho Falls, ID (United States)

    2015-09-01

    This report summarizes the low length scale effort during FY 2014 in developing mesoscale capabilities for microstructure evolution in reactor pressure vessels. During operation, reactor pressure vessels are subject to hardening and embrittlement caused by irradiation-induced defect accumulation and irradiation-enhanced solute precipitation. Both defect production and solute precipitation start from the atomic scale, and manifest their eventual effects as degradation in engineering-scale properties. To predict the property degradation, multiscale modeling and simulation are needed to deal with the microstructure evolution, and to link the microstructure feature to material properties. In this report, the development of mesoscale capabilities for defect accumulation and solute precipitation are summarized. Atomic-scale efforts that supply information for the mesoscale capabilities are also included.

  5. Model format for a vaccine stability report and software solutions.

    Science.gov (United States)

    Shin, Jinho; Southern, James; Schofield, Timothy

    2009-11-01

    A session of the International Association for Biologicals Workshop on Stability Evaluation of Vaccine, a Life Cycle Approach was devoted to a model format for a vaccine stability report, and software solutions. Presentations highlighted the utility of a model format that will conform to regulatory requirements and the ICH common technical document. However, there need be flexibility to accommodate individual company practices. Adoption of a model format is premised upon agreement regarding content between industry and regulators, and ease of use. Software requirements will include ease of use and protections against inadvertent misspecification of stability design or misinterpretation of program output.

  6. Data mining with SPSS modeler theory, exercises and solutions

    CERN Document Server

    Wendler, Tilo

    2016-01-01

    Introducing the IBM SPSS Modeler, this book guides readers through data mining processes and presents relevant statistical methods. There is a special focus on step-by-step tutorials and well-documented examples that help demystify complex mathematical algorithms and computer programs. The variety of exercises and solutions as well as an accompanying website with data sets and SPSS Modeler streams are particularly valuable. While intended for students, the simplicity of the Modeler makes the book useful for anyone wishing to learn about basic and more advanced data mining, and put this knowledge into practice.

  7. Differences in soil solution chemistry between soils amended with nanosized CuO or Cu reference materials: implications for nanotoxicity tests.

    Science.gov (United States)

    McShane, Heather V A; Sunahara, Geoffrey I; Whalen, Joann K; Hendershot, William H

    2014-07-15

    Soil toxicity tests for metal oxide nanoparticles often include micrometer-sized oxide and metal salt treatments to distinguish between toxicity from nanometer-sized particles, non-nanometer-sized particles, and dissolved ions. Test result will be confounded if each chemical form has different effects on soil solution chemistry. We report on changes in soil solution chemistry over 56 days-the duration of some standard soil toxicity tests-in three soils amended with 500 mg/kg Cu as nanometer-sized CuO (nano), micrometer-sized CuO (micrometer), or Cu(NO3)2 (salt). In the CuO-amended soils, the log Cu2+ activity was initially low (minimum -9.48) and increased with time (maximum -5.20), whereas in the salt-amended soils it was initially high (maximum -4.80) and decreased with time (minimum -6.10). The Cu2+ activity in the nano-amended soils was higher than in the micrometer-amended soils for at least the first 11 days, and lower than in the salt-amended soils for at least 28 d. The pH, and dissolved Ca and Mg concentrations in the CuO-amended soils were similar, but the salt-amended soils had lower pH for at least 14 d, and higher Ca and Mg concentrations throughout the test. Soil pretreatments such as leaching and aging prior to toxicity tests are suggested.

  8. Cloud processing of gases and aerosols in the Community Multiscale Air Quality (CMAQ) model: Impacts of extended chemistry

    Science.gov (United States)

    Clouds and fogs can significantly impact the concentration and distribution of atmospheric gases and aerosols through chemistry, scavenging, and transport. This presentation summarizes the representation of cloud processes in the Community Multiscale Air Quality (CMAQ) modeling ...

  9. Automated structure solution, density modification and model building.

    Science.gov (United States)

    Terwilliger, Thomas C

    2002-11-01

    The approaches that form the basis of automated structure solution in SOLVE and RESOLVE are described. The use of a scoring scheme to convert decision making in macromolecular structure solution to an optimization problem has proven very useful and in many cases a single clear heavy-atom solution can be obtained and used for phasing. Statistical density modification is well suited to an automated approach to structure solution because the method is relatively insensitive to choices of numbers of cycles and solvent content. The detection of non-crystallographic symmetry (NCS) in heavy-atom sites and checking of potential NCS operations against the electron-density map has proven to be a reliable method for identification of NCS in most cases. Automated model building beginning with an FFT-based search for helices and sheets has been successful in automated model building for maps with resolutions as low as 3 A. The entire process can be carried out in a fully automatic fashion in many cases.

  10. Numerical Modeling of Climate-Chemistry Connections: Recent Developments and Future Challenges

    Directory of Open Access Journals (Sweden)

    Patrick Jöckel

    2013-05-01

    Full Text Available This paper reviews the current state and development of different numerical model classes that are used to simulate the global atmospheric system, particularly Earth’s climate and climate-chemistry connections. The focus is on Chemistry-Climate Models. In general, these serve to examine dynamical and chemical processes in the Earth atmosphere, their feedback, and interaction with climate. Such models have been established as helpful tools in addition to analyses of observational data. Definitions of the global model classes are given and their capabilities as well as weaknesses are discussed. Examples of scientific studies indicate how numerical exercises contribute to an improved understanding of atmospheric behavior. There, the focus is on synergistic investigations combining observations and model results. The possible future developments and challenges are presented, not only from the scientific point of view but also regarding the computer technology and respective consequences for numerical modeling of atmospheric processes. In the future, a stronger cross-linkage of subject-specific scientists is necessary, to tackle the looming challenges. It should link the specialist discipline and applied computer science.

  11. A comparison of amorphous calcium carbonate crystallization in aqueous solutions of MgCl2 and MgSO4: implications for paleo-ocean chemistry

    Science.gov (United States)

    Han, Mei; Zhao, Yanyang; Zhao, Hui; Han, Zuozhen; Yan, Huaxiao; Sun, Bin; Meng, Ruirui; Zhuang, Dingxiang; Li, Dan; Liu, Binwei

    2018-04-01

    Based on the terminology of "aragonite seas" and "calcite seas", whether different Mg sources could affect the mineralogy of carbonate sediments at the same Mg/Ca ratio was explored, which was expected to provide a qualitative assessment of the chemistry of the paleo-ocean. In this work, amorphous calcium carbonate (ACC) was prepared by direct precipitation in anhydrous ethanol and used as a precursor to study crystallization processes in MgSO4 and MgCl2 solutions having different concentrations at 60 °C (reaction times 240 and 2880 min). Based on the morphology of the aragonite crystals, as well as mineral saturation indices and kinetic analysis of geochemical processes, it was found that these crystals formed with a spherulitic texture in 4 steps. First, ACC crystallized into columnar Mg calcite by nearly oriented attachment. Second, the Mg calcite changed from columnar shapes into smooth dumbbell forms. Third, the Mg calcite transformed into rough dumbbell or cauliflower-shaped aragonite forms by local dissolution and precipitation. Finally, the aragonite transformed further into spherulitic radial and irregular aggregate forms. The increase in Ca2+ in the MgSO4 solutions compared with the MgCl2 solutions indicates the fast dissolution and slow precipitation of ACC in the former solutions. The phase transition was more complete in the 0.005 M MgCl2 solution, whereas Mg calcite crystallized from the 0.005 M MgSO4 solution, indicating that Mg calcite could be formed more easily in an MgSO4 solution. Based on these findings, aragonite and Mg calcite relative to ACC could be used to provide a qualitative assessment of the chemistry of the paleo-ocean. Therefore, calcite seas relative to high-Mg calcite could reflect a low concentration MgSO4 paleo-ocean, while aragonite seas could be related to an MgCl2 or high concentration of MgSO4 paleo-ocean.

  12. Main features of nucleation in model solutions of oral cavity

    Science.gov (United States)

    Golovanova, O. A.; Chikanova, E. S.; Punin, Yu. O.

    2015-05-01

    The regularities of nucleation in model solutions of oral cavity have been investigated, and the induction order and constants have been determined for two systems: saliva and dental plaque fluid (DPF). It is shown that an increase in the initial supersaturation leads to a transition from the heterogeneous nucleation of crystallites to a homogeneous one. Some additives are found to enhance nucleation: HCO{3/-} > C6H12O6 > F-, while others hinder this process: protein (casein) > Mg2+. It is established that crystallization in DPF occurs more rapidly and the DPF composition is favorable for the growth of small (52.6-26.1 μm) crystallites. On the contrary, the conditions implemented in the model saliva solution facilitate the formation of larger (198.4-41.8 μm) crystals.

  13. An exploratory study of proficient undergraduate Chemistry II students' application of Lewis's model

    Science.gov (United States)

    Lewis, Sumudu R.

    This exploratory study was based on the assumption that proficiency in chemistry must not be determined exclusively on students' declarative and procedural knowledge, but it should be also described as the ability to use variety of reasoning strategies that enrich and diversify procedural methods. The study furthermore assumed that the ability to describe the structure of a molecule using Lewis's model and use it to predict its geometry as well as some of its properties is indicative of proficiency in the essential concepts of covalent bonding and molecule structure. The study therefore inquired into the reasoning methods and procedural techniques of proficient undergraduate Chemistry II students when solving problems, which require them to use Lewis's model. The research design included an original survey, designed by the researcher for this study, and two types of interviews, with students and course instructors. The purpose of the survey was two-fold. First and foremost, the survey provided a base for the student interview selection, and second it served as the foundation for the inquiry into the strategies the student use when solving survey problems. Twenty two students were interviewed over the course of the study. The interview with six instructors allowed to identify expected prior knowledge and skills, which the students should have acquired upon completion of the Chemistry I course. The data, including videos, audios, and photographs of the artifacts produced by students during the interviews, were organized and analyzed manually and using QSR NVivo 10. The research found and described the differences between proficient and non-proficient students' reasoning and procedural strategies when using Lewis's model to describe the structure of a molecule. One of the findings clearly showed that the proficient students used a variety of cues to reason, whereas other students used one memorized cue, or an algorithm, which often led to incorrect representations in

  14. Modeling aluminum-silicon chemistries and application to Australian acidic playa lakes as analogues for Mars

    Science.gov (United States)

    Marion, G. M.; Crowley, J. K.; Thomson, B. J.; Kargel, J. S.; Bridges, N. T.; Hook, S. J.; Baldridge, A.; Brown, A. J.; Ribeiro da Luz, B.; de Souza Filho, C. R.

    2009-06-01

    Recent Mars missions have stimulated considerable thinking about the surficial geochemical evolution of Mars. Among the major relevant findings are the presence in Meridiani Planum sediments of the mineral jarosite (a ferric sulfate salt) and related minerals that require formation from an acid-salt brine and oxidizing environment. Similar mineralogies have been observed in acidic saline lake sediments in Western Australia (WA), and these lakes have been proposed as analogues for acidic sedimentary environments on Mars. The prior version of the equilibrium chemical thermodynamic FREZCHEM model lacked Al and Si chemistries that are needed to appropriately model acidic aqueous geochemistries on Earth and Mars. The objectives of this work were to (1) add Al and Si chemistries to the FREZCHEM model, (2) extend these chemistries to low temperatures (enthalpy data. New aluminum and silicon parameterizations added 12 new aluminum/silicon minerals to this Na-K-Mg-Ca-Fe(II)-Fe(III)-Al-H-Cl-Br-SO 4-NO 3-OH-HCO 3-CO 3-CO 2-O 2-CH 4-Si-H 2O system that now contain 95 solid phases. There were similarities, differences, and uncertainties between Australian acidic, saline playa lakes and waters that likely led to the Burns formation salt accumulations on Mars. Both systems are similar in that they are dominated by (1) acidic, saline ground waters and sediments, (2) Ca and/or Mg sulfates, and (3) iron precipitates such as jarosite and hematite. Differences include: (1) the dominance of NaCl in many WA lakes, versus the dominance of Fe-Mg-Ca-SO 4 in Meridiani Planum, (2) excessively low K + concentrations in Meridiani Planum due to jarosite precipitation, (3) higher acid production in the presence of high iron concentrations in Meridiani Planum, and probably lower rates of acid neutralization and hence, higher acidities on Mars owing to colder temperatures, and (4) lateral salt patterns in WA lakes. The WA playa lakes display significant lateral variations in mineralogy and water

  15. Linear facility location in three dimensions - Models and solution methods

    DEFF Research Database (Denmark)

    Brimberg, Jack; Juel, Henrik; Schöbel, Anita

    2002-01-01

    We consider the problem of locating a line or a line segment in three-dimensional space, such that the sum of distances from the facility represented by the line (segment) to a given set of points is minimized. An example is planning the drilling of a mine shaft, with access to ore deposits through...... horizontal tunnels connecting the deposits and the shaft. Various models of the problem are developed and analyzed, and efficient solution methods are given....

  16. Ed overcrowding – matematic models for integrated solutions and decisions

    OpenAIRE

    ROTARU, LUCIANA TEODORA; BĂNICIOIU - COVEI, MIHAI

    2017-01-01

    Dear Editor In Chief, We are writing to You in line with an very interesting point of view regarding the Emergency Department (ED) development. The paper titled Improving Emergency Department Capacity Efficiency, published in your Journal 2016; 12(1): 52- 57, as an original articles, spotlight solution for ED crowding. So we are proposing a mathematics models for reciprocal accommodation of patients flows to the response capacity of the ED. ED overcrowding ...

  17. Reactive transport modelling of groundwater chemistry in a chalk aquifer at the watershed scale.

    Science.gov (United States)

    Mangeret, A; De Windt, L; Crançon, P

    2012-09-01

    This study investigates thermodynamics and kinetics of water-rock interactions in a carbonate aquifer at the watershed scale. A reactive transport model is applied to the unconfined chalk aquifer of the Champagne Mounts (France), by considering both the chalk matrix and the interconnected fracture network. Major element concentrations and main chemical parameters calculated in groundwater and their evolution along flow lines are in fair agreement with field data. A relative homogeneity of the aquifer baseline chemistry is rapidly reached in terms of pH, alkalinity and Ca concentration since calcite equilibrium is achieved over the first metres of the vadose zone. However, incongruent chalk dissolution slowly releases Ba, Mg and Sr in groundwater. Introducing dilution effect by rainwater infiltration and a local occurrence of dolomite improves the agreement between modelling and field data. The dissolution of illite and opal-CT, controlling K and SiO(2) concentrations in the model, can be approximately tackled by classical kinetic rate laws, but not the incongruent chalk dissolution. An apparent kinetic rate has therefore been fitted on field data by inverse modelling: 1.5×10(-5) mol(chalk)L (-1) water year (-1). Sensitivity analysis indicates that the CO(2) partial pressure of the unsaturated zone is a critical parameter for modelling the baseline chemistry over the whole chalk aquifer. Copyright © 2012 Elsevier B.V. All rights reserved.

  18. Numerical solution of a model for a superconductor field problem

    International Nuclear Information System (INIS)

    Alsop, L.E.; Goodman, A.S.; Gustavson, F.G.; Miranker, W.L.

    1979-01-01

    A model of a magnetic field problem occurring in connection with Josephson junction devices is derived, and numerical solutions are obtained. The model is of mathematical interest, because the magnetic vector potential satisfies inhomogeneous Helmholtz equations in part of the region, i.e., the superconductors, and the Laplace equation elsewhere. Moreover, the inhomogeneities are the guage constants for the potential, which are different for each superconductor, and their magnitudes are proportional to the currents flowing in the superconductors. These constants are directly related to the self and mutual inductances of the superconducting elements in the device. The numerical solution is obtained by the iterative use of a fast Poisson solver. Chebyshev acceleration is used to reduce the number of iterations required to obtain a solution. A typical problem involves solving 100,000 simultaneous equations, which the algorithm used with this model does in 20 iterations, requiring three minutes of CPU time on an IBM VM/370/168. Excellent agreement is obtained between calculated and observed values for the inductances

  19. Causes and impacts of changes in the stratospheric meridional circulation in a chemistry-climate model

    Energy Technology Data Exchange (ETDEWEB)

    Garny, Hella

    2011-05-13

    The stratospheric meridional circulation is projected to be subject to changes due to enhanced greenhouse-gas concentrations in the atmosphere. This study aims to diagnose and explain long-term changes in the stratospheric meridional circulation using the chemistry-climate model E39CA. The diagnosed strengthening of the circulation is found to be driven by increases in tropical sea surface temperatures which lead to a strengthening and upward shift of the subtropical jets. This enables enhanced vertical propagation of large scale waves into the lower stratosphere, and therefore stronger local wave forcing of the meridional circulation in the tropical lower stratosphere. The impact of changes in transport on the ozone layer is analysed using a newly developed method that allows the separation of the effects of transport and chemistry changes on ozone. It is found that future changes of mean stratospheric ozone concentrations are largely determined by changes in chemistry, while changes in transport of ozone play a minor role. (orig.)

  20. Role of Organic Solutes in the Chemistry Of Acid-Impacted Bog Waters of the Western Czech Republic

    Science.gov (United States)

    HrušKa, Jakub; Johnson, Chris E.; KráM, Pavel

    1996-04-01

    In many regions, naturally occurring organic acid anions can effectively buffer mineral acid inputs from atmospheric deposition, moderating their effect on surface water pH. We studied the effect of chronically high inputs of acid rain on the chemistry of three brown-water streams in the western Czech Republic. The dissolved organic acids in the streams were similar in character to those of other systems in Europe and North America. The site densities (the carboxyl group content per mass of C) were similar to values reported from Fenno-Scandia, and the relationship between the apparent pKa and pH conformed to those from two North American studies. Sulfate and organic acid anions (OA-) were the dominant anions in all three streams, yet despite high dissolved organic carbon and total organic acid concentrations, OA - comprised only 21-32% of total anion charge. This pattern was due to very high sulfate concentrations and, in two of the streams, a low degree of dissociation of the organic acids, probably the results of high long-term inputs of strong acids. Stream water pH was highly correlated to sulfate concentration, but uncorrelated with OA-, suggesting that free acidity is controlled by strong mineral acids rather than organic acids. Thus future reductions in strong acid inputs should result in increased pH and a return to organic control over acid-base chemistry.

  1. Design performances and chemistry program supporting the FA3 /UKEPRTM activity management: experience and modeling balance

    International Nuclear Information System (INIS)

    Tigeras, Arancha; Clinard, Marie-Helene; Chahma, Farah; Jolivet, Patrick; Bremnes, Oystein; Bachet, Martin

    2012-09-01

    EPR TM reactor accounts with an evolutionary design that provides the appropriate features to ensure the safety implementation of different chemistry and radiochemistry options. ALARP considerations have been taken into account by EDF-AREVA for making decisions relating to the activity management in the primary circuit of Flamanville 3-EPR TM and UK-EPR TM reactors. The water chemistry and radiochemistry concept implemented in FA3-EPR TM and UK-EPR TM reactors is the result of an exhaustive selection process based on the balance between the theoretical developments, the laboratory tests and the NPP experience concerning the diverse areas associated with: - The source term identification and characterization: The understanding of the origin and behavior of fission products/actinides, corrosion products and activation products constitutes the essential support for the selection of suitable parameters and criteria to monitor the system integrity, the tramp-uranium and radiation build-up and the discharges to the environment. - The source term quantification: The balance between the baseline data from PWR forerunner reactors and the assessments performed by modeling constitutes the major demonstration of the source term accuracy. This approach ensures that activity risks are understood and can be managed with the EPR TM design options. - The EPR TM design options evaluation: The sensitivity analysis results show the influence of the fuel management, the material choice and the chemistry conditioning on several domains such as the activity coolant and the fuel/ex-core crud management. EDF-AREVA demonstrates by means of this process that the design, sizing and chemistry conditioning of EPR TM reactor primary circuit are adapted to guarantee the correct activity management. The methodology developed, based on qualitative and quantitative assessments, intends to propose to the Nuclear Industry several alternatives for evaluating and/or improving the compliance with

  2. A report on workshops: General circulation model study of climate- chemistry interaction

    International Nuclear Information System (INIS)

    Wei-Chyung, Wang; Isaksen, I.S.A.

    1993-01-01

    This report summarizes the discussion on General Circulation Model Study of Climate-Chemistry Interaction from two workshops, the first held 19--21 August 1992 at Oslo, Norway and the second 26--27 May 1993 at Albany, New York, USA. The workshops are the IAMAP activities under the Trace Constituent Working Group. The main objective of the two workshops was to recommend specific general circulation model (GCM) studies of the ozone distribution and the climatic effect of its changes. The workshops also discussed the climatic implications of increasing sulfate aerosols because of its importance to regional climate. The workshops were organized into four working groups: observation of atmospheric O 3 ; modeling of atmospheric chemical composition; modeling of sulfate aerosols; and aspects of climate modeling

  3. Time-dependent solution for axisymmetric flow over a blunt body with ideal gas, CF4, or equilibrium air chemistry

    Science.gov (United States)

    Hamilton, H. H., II; Spall, J. R.

    1986-01-01

    A time-asymptotic method has been used to obtain steady-flow solutions for axisymmetric inviscid flow over several blunt bodies including spheres, paraboloids, ellipsoids, and spherically blunted cones. Comparisons with experimental data and results of other computational methods have demonstrated that accurate solutions can be obtained using this approach. The method should prove useful as an analysis tool for comparing with experimental data and for making engineering calculations for blunt reentry vehicles.

  4. Spectroscopic properties of vitamin E models in solution

    Science.gov (United States)

    Oliveira, L. B. A.; Colherinhas, G.; Fonseca, T. L.; Castro, M. A.

    2015-05-01

    We investigate the first absorption band and the 13C and 17O magnetic shieldings of vitamin E models in chloroform and in water using the S-MC/QM methodology in combination with the TD-DFT and GIAO approaches. The results show that the solvent effects on these spectroscopic properties are small but a proper description of the solvent shift for 17O magnetic shielding of the hydroxyl group in water requires the use of explicit solute-solvent hydrogen bonds. In addition, the effect of the replacement of hydrogen atoms by methyl groups in the vitamin E models only affects magnetic shieldings.

  5. Asymptotic solutions of diffusion models for risk reserves

    Directory of Open Access Journals (Sweden)

    S. Shao

    2003-01-01

    Full Text Available We study a family of diffusion models for risk reserves which account for the investment income earned and for the inflation experienced on claim amounts. After we defined the process of the conditional probability of ruin over finite time and imposed the appropriate boundary conditions, classical results from the theory of diffusion processes turn the stochastic differential equation to a special class of initial and boundary value problems defined by a linear diffusion equation. Armed with asymptotic analysis and perturbation theory, we obtain the asymptotic solutions of the diffusion models (possibly degenerate governing the conditional probability of ruin over a finite time in terms of interest rate.

  6. Bessel collocation approach for approximate solutions of Hantavirus infection model

    Directory of Open Access Journals (Sweden)

    Suayip Yuzbasi

    2017-11-01

    Full Text Available In this study, a collocation method is introduced to find the approximate solutions of Hantavirus infection model which is a system of nonlinear ordinary differential equations. The method is based on the Bessel functions of the first kind, matrix operations and collocation points. This method converts Hantavirus infection model into a matrix equation in terms of the Bessel functions of first kind, matrix operations and collocation points. The matrix equation corresponds to a system of nonlinear equations with the unknown Bessel coefficients. The reliability and efficiency of the suggested scheme are demonstrated by numerical applications and all numerical calculations have been done by using a program written in Maple.

  7. Asymptotically exact solution of a local copper-oxide model

    International Nuclear Information System (INIS)

    Zhang Guangming; Yu Lu.

    1994-03-01

    We present an asymptotically exact solution of a local copper-oxide model abstracted from the multi-band models. The phase diagram is obtained through the renormalization-group analysis of the partition function. In the strong coupling regime, we find an exactly solved line, which crosses the quantum critical point of the mixed valence regime separating two different Fermi-liquid (FL) phases. At this critical point, a many-particle resonance is formed near the chemical potential, and a marginal-FL spectrum can be derived for the spin and charge susceptibilities. (author). 15 refs, 1 fig

  8. Microfluidic model experiments on the injectability of monoclonal antibody solutions

    Science.gov (United States)

    Duchene, Charles; Filipe, Vasco; Nakach, Mostafa; Huille, Sylvain; Lindner, Anke

    2017-11-01

    Autoinjection devices that allow patients to self-administer medicine are becoming used more frequently; however, this advance comes with an increased need for precision in the injection process. The rare occurrence of protein aggregates in solutions of monoclonal antibodies constitutes a threat to the reliability of such devices. Here we study the flow of protein solutions containing aggregates in microfluidic model systems, mimicking injection devices, to gain fundamental understanding of the catastrophic clogging of constrictions of given size. We form aggregates by mechanically shaking or heating antibody solutions and then inject these solutions into microfluidic channels with varying types of constrictions. Geometrical clogging occurs when aggregates reach the size of the constriction and can in some cases be undone by increasing the applied pressure. We perform systematic experiments varying the relative aggregate size and the flow rate or applied pressure. The mechanical deformation of aggregates during their passage through constrictions is investigated to gain a better understanding of the clogging and unclogging mechanisms.

  9. Integrating chemistry into 3D climate models: Detailed kinetics in the troposphere and stratosphere of a global climate model

    Energy Technology Data Exchange (ETDEWEB)

    Kao, C.Y.J.; Elliott, S. [Los Alamos National Lab., NM (United States). Earth and Environmental Sciences Div.; Turco, R.P.; Zhao, X. [Univ. of California, Los Angeles, CA (United States)

    1997-11-01

    This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at Los Alamos National Laboratory (LANL). The motivation for the project is to create the first complete, three-dimensional climate model that enfolds atmospheric photochemistry. The LANL chemical global climate model (GCM) not only distributes the trace greenhouse gases and modifies their concentrations within the detailed photochemical web, but also permits them to influence the radiation field and so force their own transport. Both atmospheric chemistry and fluid dynamics are nonlinear and zonally asymmetric phenomena. They can only be adequately modeled in three dimensions on the global grid. The kinetics-augmented GCM is the only program within the atmospheric community capable of investigating interaction involving chemistry and transport. The authors have conducted case studies of timely three-dimensional chemistry issues. Examples include ozone production from biomass burning plumes, kinetic feedbacks in zonally asymmetric transport phenomena with month- to year-long time scales, and volcano sulfate aerosols with respect to their potential effects on tropospheric ozone depletion.

  10. Computational chemistry

    Science.gov (United States)

    Arnold, J. O.

    1987-01-01

    With the advent of supercomputers, modern computational chemistry algorithms and codes, a powerful tool was created to help fill NASA's continuing need for information on the properties of matter in hostile or unusual environments. Computational resources provided under the National Aerodynamics Simulator (NAS) program were a cornerstone for recent advancements in this field. Properties of gases, materials, and their interactions can be determined from solutions of the governing equations. In the case of gases, for example, radiative transition probabilites per particle, bond-dissociation energies, and rates of simple chemical reactions can be determined computationally as reliably as from experiment. The data are proving to be quite valuable in providing inputs to real-gas flow simulation codes used to compute aerothermodynamic loads on NASA's aeroassist orbital transfer vehicles and a host of problems related to the National Aerospace Plane Program. Although more approximate, similar solutions can be obtained for ensembles of atoms simulating small particles of materials with and without the presence of gases. Computational chemistry has application in studying catalysis, properties of polymers, all of interest to various NASA missions, including those previously mentioned. In addition to discussing these applications of computational chemistry within NASA, the governing equations and the need for supercomputers for their solution is outlined.

  11. Development of solute transport models in YMPYRÄ framework to simulate solute migration in military shooting and training areas

    Science.gov (United States)

    Warsta, L.; Karvonen, T.

    2017-12-01

    There are currently 25 shooting and training areas in Finland managed by The Finnish Defence Forces (FDF), where military activities can cause contamination of open waters and groundwater reservoirs. In the YMPYRÄ project, a computer software framework is being developed that combines existing open environmental data and proprietary information collected by FDF with computational models to investigate current and prevent future environmental problems. A data centric philosophy is followed in the development of the system, i.e. the models are updated and extended to handle available data from different areas. The results generated by the models are summarized as easily understandable flow and risk maps that can be opened in GIS programs and used in environmental assessments by experts. Substances investigated with the system include explosives and metals such as lead, and both surface and groundwater dominated areas can be simulated. The YMPYRÄ framework is composed of a three dimensional soil and groundwater flow model, several solute transport models and an uncertainty assessment system. Solute transport models in the framework include particle based, stream tube and finite volume based approaches. The models can be used to simulate solute dissolution from source area, transport in the unsaturated layers to groundwater and finally migration in groundwater to water extraction wells and springs. The models can be used to simulate advection, dispersion, equilibrium adsorption on soil particles, solubility and dissolution from solute phase and dendritic solute decay chains. Correct numerical solutions were confirmed by comparing results to analytical 1D and 2D solutions and by comparing the numerical solutions to each other. The particle based and stream tube type solute transport models were useful as they could complement the traditional finite volume based approach which in certain circumstances produced numerical dispersion due to piecewise solution of the

  12. Hydroxyl and Hydroperoxy Radical Chemistry during the MCMA-2006 Field Campaign: Measurement and Model Comparison

    Science.gov (United States)

    Dusanter, S.; Vimal, D.; Stevens, P. S.; Volkamer, R.; Molina, L. T.

    2007-12-01

    The Mexico City Metropolitan Area (MCMA) field campaign, held in March 2006, was a unique opportunity to collect data in one of the most polluted megacities in the world. Such environments exhibit a complex oxidation chemistry involving a strong coupling between odd hydrogen radicals (HOX=OH+HO2) and nitrogen oxides species (NOX=NO+NO2). High levels of volatile organic compounds (VOCs) and NOX control the HOX budget and lead to elevated tropospheric ozone formation. The HOX-NOX coupling can be investigated by comparing measured and model-predicted HOx concentrations. Atmospheric HOX concentrations were measured by the Indiana University laser-induced fluorescence instrument and data were collected at the Instituto Mexicano del Petroleo between 14 and 31 March. Measured hydroxyl radical (OH) concentrations are comparable to that measured in less polluted urban environments and suggest that the OH concentrations are highly buffered under high NOX conditions. In contrast, hydroperoxy radical (HO2) concentrations are more sensitive to the NOX levels and are highly variable between different urban sites. Enhanced levels of OH and HO2 radicals were observed on several days between 9h30-11h00 AM and suggest an additional HOX source for the morning hours and/or a fast HOX cycling under the high NOX conditions of the MCMA. A preliminary investigation of the HOX chemistry occurring in the MCMA urban atmosphere was performed using a photochemical box model based on the Regional Atmospheric Chemistry Mechanism (RACM). Model comparisons will be presented and the agreement between measured and predicted HOX concentrations will be discussed.

  13. Influence of indian mustard (Brassica juncea) on rhizosphere soil solution chemistry in long-term contaminated soils: a rhizobox study.

    Science.gov (United States)

    Kim, Kwon-Rae; Owens, Gary; Kwon, Soon-lk

    2010-01-01

    This study investigated the influence of Indian mustard (Brassica juncea) root exudation on soil solution properties (pH, dissolved organic carbon (DOC), metal solubility) in the rhizosphere using a rhizobox. Measurement was conducted following the cultivation of Indian mustard in the rhizobox filled four different types of heavy metal contaminated soils (two alkaline soils and two acidic soils). The growth of Indian mustard resulted in a significant increase (by 0.6 pH units) in rhizosphere soil solution pH of acidic soils and only a slight increase (soil solution varied considerably amongst different soils, resulting in significant changes to soil solution metals in the rhizosphere. For example, the soil solution Cd, Cu, Pb, and Zn concentrations increased in the rhizosphere of alkaline soils compared to bulk soil following plant cultivation. In contrast, the soluble concentrations of Cd, Pb, and Zn in acidic soils decreased in rhizosphere soil when compared to bulk soils. Besides the influence of pH and DOC on metal solubility, the increase of heavy metal concentration having high stability constant such as Cu and Pb resulted in a release of Cd and Zn from solid phase to liquid phase.

  14. Effect of porosity and surface chemistry on the adsorption-desorption of uranium(VI) from aqueous solution and groundwater

    International Nuclear Information System (INIS)

    Yakout, S.M.

    2016-01-01

    Rice straw-based biochars modified with different chemical regents were used as an adsorbent for uranium(VI). Effect of pyrolysis temperature and nature of modifying agent's as well as surface chemistry, surface charge, and pore structure on U(VI) removal was investigated. Amount and nature of the surface groups has, in general, more influence than its porosity on U(VI) adsorption. The adsorption was maximum for the initial pH of 5.5. Rice straw derived biochars had comparable U(VI) adsorption as compared to other adsorbents. The U(VI) removal was 90 % from groundwater. NaHCO 3 was found to be the most efficient desorbent eluent for U(VI). (author)

  15. Modelling of crack chemistry in sensitized stainless steel in boiling water reactor environments

    International Nuclear Information System (INIS)

    Turnbull, A.

    1997-01-01

    An advanced model has been used to predict the chemistry and potential in a stress corrosion crack in sensitized stainless steel in a boiling water reactor (BWR) environment. The model assumes trapezoidal crack geometry, incorporates anodic reaction and cathodic reduction within the crack, and takes into account the limited solubility of cations in high temperature water. The results indicate that the crack tip potential is not independent of the external potential, and that the reactions on the walls of the crack must be included for reliable prediction. Accordingly, both the modelling assumptions of Ford and Andresen and of Macdonald and Urquidi-Macdonald, whilst having merit, are not fully satisfactory. Extended application of the model for improved prediction of stress corrosion crack growth rate is constrained by limitations in electrochemical data which are currently inadequate. (author)

  16. Theoretical chemistry advances and perspectives

    CERN Document Server

    Eyring, Henry

    1980-01-01

    Theoretical Chemistry: Advances and Perspectives, Volume 5 covers articles concerning all aspects of theoretical chemistry. The book discusses the mean spherical approximation for simple electrolyte solutions; the representation of lattice sums as Mellin-transformed products of theta functions; and the evaluation of two-dimensional lattice sums by number theoretic means. The text also describes an application of contour integration; a lattice model of quantum fluid; as well as the computational aspects of chemical equilibrium in complex systems. Chemists and physicists will find the book usef

  17. Linking soil chemistry, treeline shifts and climate change: scenario modeling using an experimental approach

    Science.gov (United States)

    Mavris, Christian; Furrer, Gerhard; Anderson, Susanne; Blum, Alex; Wells, Aaron; Dahms, Dennis; Egli, Markus

    2014-05-01

    Climate change and global warming have a strong influence on the landscape development. As cold areas become warmer, both flora and fauna must adapt to new conditions (a). It is widely accepted that climate changes deeply influence the treeline shifts. In addition to that, wildfires, plant diseases and insect infestation (i.e. mountain pine beetle) can promote a selective replacement of plants, inhibiting some and favoring others, thus modifying the ecosystem in diverse ways. There is little knowledge on the behavior of soil chemistry when such changes occur. Will elemental availability become a crucial factor as a function of climate changes? The Sinks Canyon and Stough Basin - SE flank of the Wind River Range, Wyoming, USA - offer an ideal case study. Conceptually, the areas were divided into three main subsets: tundra, forest and a subarid environment. All soils were developed on granitoid moraines (b, c). From each subset, a liquid topsoil extract was produced and mixed with the solid subsoil samples in batch reactors at 50 °C. The batch experiments were carried out over 1800 h, and the progress of the dissolution was regularly monitored by analyzing liquid aliquots using IC and ICP-OES. The nutrients were mostly released within the first hours of the experiment. Silicon and Al were continuously released into the solution, while some alkali elements - i.e. Na - showed a more complex trend. Organic acids (acetic, citric) and other ligands produced during biodegradation played an active role in mineral dissolution and nutrient release. The mineral colloids detected in the extract (X-ray diffraction) can significantly control surface reactions (adsorption/desorption) and contributed to specific cationic concentrations. The experimental set up was then compared to a computed dissolution model using SerialSTEADYQL software (d, e). Decoding the mechanisms driving mineral weathering is the key to understand the main geochemical aspects of adaptation during climate

  18. Weak solutions to interdiffusion models with Vegard rule

    Science.gov (United States)

    Sapa, Lucjan; BoŻek, Bogusław; Danielewski, Marek

    2018-01-01

    In this work we consider the diffusional transport in an r-component solid solution. The one and multidimensional models are expressed by the nonlinear systems of strongly coupled differential equations with the initial and the nonlinear coupled boundary conditions. They are obtained from the local mass conservation law for fluxes which are a sum of the diffusional and Darken drift terms, together with the Vegard rule. The considered boundary conditions allow the physical system to be not only closed but also open. The theorems on existence, uniqueness and properties of global weak solutions in the one-dimensional case are formulated. The agreement between the theoretical results, numerical simulations and experimental data in the one-dimensional case is shown.

  19. Radiation chemistry

    International Nuclear Information System (INIS)

    Rodgers, F.; Rodgers, M.A.

    1987-01-01

    The contents of this book include: Interaction of ionizing radiation with matter; Primary products in radiation chemistry; Theoretical aspects of radiation chemistry; Theories of the solvated electron; The radiation chemistry of gases; Radiation chemistry of colloidal aggregates; Radiation chemistry of the alkali halides; Radiation chemistry of polymers; Radiation chemistry of biopolymers; Radiation processing and sterilization; and Compound index

  20. Tropospheric jet response to Antarctic ozone depletion: An update with Chemistry-Climate Model Initiative (CCMI) models

    Science.gov (United States)

    Son, Seok-Woo; Han, Bo-Reum; Garfinkel, Chaim I.; Kim, Seo-Yeon; Park, Rokjin; Abraham, N. Luke; Akiyoshi, Hideharu; Archibald, Alexander T.; Butchart, N.; Chipperfield, Martyn P.; Dameris, Martin; Deushi, Makoto; Dhomse, Sandip S.; Hardiman, Steven C.; Jöckel, Patrick; Kinnison, Douglas; Michou, Martine; Morgenstern, Olaf; O’Connor, Fiona M.; Oman, Luke D.; Plummer, David A.; Pozzer, Andrea; Revell, Laura E.; Rozanov, Eugene; Stenke, Andrea; Stone, Kane; Tilmes, Simone; Yamashita, Yousuke; Zeng, Guang

    2018-05-01

    The Southern Hemisphere (SH) zonal-mean circulation change in response to Antarctic ozone depletion is re-visited by examining a set of the latest model simulations archived for the Chemistry-Climate Model Initiative (CCMI) project. All models reasonably well reproduce Antarctic ozone depletion in the late 20th century. The related SH-summer circulation changes, such as a poleward intensification of westerly jet and a poleward expansion of the Hadley cell, are also well captured. All experiments exhibit quantitatively the same multi-model mean trend, irrespective of whether the ocean is coupled or prescribed. Results are also quantitatively similar to those derived from the Coupled Model Intercomparison Project phase 5 (CMIP5) high-top model simulations in which the stratospheric ozone is mostly prescribed with monthly- and zonally-averaged values. These results suggest that the ozone-hole-induced SH-summer circulation changes are robust across the models irrespective of the specific chemistry-atmosphere-ocean coupling.

  1. On the applicability of one- and many-electron quantum chemistry models for hydrated electron clusters

    Science.gov (United States)

    Turi, László

    2016-04-01

    We evaluate the applicability of a hierarchy of quantum models in characterizing the binding energy of excess electrons to water clusters. In particular, we calculate the vertical detachment energy of an excess electron from water cluster anions with methods that include one-electron pseudopotential calculations, density functional theory (DFT) based calculations, and ab initio quantum chemistry using MP2 and eom-EA-CCSD levels of theory. The examined clusters range from the smallest cluster size (n = 2) up to nearly nanosize clusters with n = 1000 molecules. The examined cluster configurations are extracted from mixed quantum-classical molecular dynamics trajectories of cluster anions with n = 1000 water molecules using two different one-electron pseudopotenial models. We find that while MP2 calculations with large diffuse basis set provide a reasonable description for the hydrated electron system, DFT methods should be used with precaution and only after careful benchmarking. Strictly tested one-electron psudopotentials can still be considered as reasonable alternatives to DFT methods, especially in large systems. The results of quantum chemistry calculations performed on configurations, that represent possible excess electron binding motifs in the clusters, appear to be consistent with the results using a cavity structure preferring one-electron pseudopotential for the hydrated electron, while they are in sharp disagreement with the structural predictions of a non-cavity model.

  2. Effects of D-region RF heating studied with the Sodankylä Ion Chemistry model

    Directory of Open Access Journals (Sweden)

    C.-F. Enell

    2005-07-01

    Full Text Available The upper mesosphere and lower thermosphere, or ionospheric D region, is an atmospheric layer which is difficult to access experimentally. A useful method that also has a large potential for further studies is artificial heating of electrons by means of powerful radio transmitters. Here we estimate the effect of D-region heating for a few typical cases of high electron density – daylight, typical auroral electron precipitation, and a solar proton event – by coupling a model of RF electron heating to the Sodankylä Ion Chemistry (SIC model. The predicted effects are among others an increase in the ratio of the concentration of negative ions to that of free electrons, and an increase in the absorption of cosmic noise as measured by riometers. For the model runs presented in this paper we have calculated the absorption for the frequency (38.2MHz of the IRIS imaging riometer in Kilpisjärvi, Finland, as observing the ionosphere above the EISCAT Heater in Tromsø, Norway. The predicted enhancements of the absorption are 0.2–0.8dB, an effect which is clearly detectable.

    Keywords. Ionosphere (Active experiments; Ion chemistry and composition; Wave propagation

  3. Effects of D-region RF heating studied with the Sodankylä Ion Chemistry model

    Directory of Open Access Journals (Sweden)

    C.-F. Enell

    2005-07-01

    Full Text Available The upper mesosphere and lower thermosphere, or ionospheric D region, is an atmospheric layer which is difficult to access experimentally. A useful method that also has a large potential for further studies is artificial heating of electrons by means of powerful radio transmitters. Here we estimate the effect of D-region heating for a few typical cases of high electron density – daylight, typical auroral electron precipitation, and a solar proton event – by coupling a model of RF electron heating to the Sodankylä Ion Chemistry (SIC model. The predicted effects are among others an increase in the ratio of the concentration of negative ions to that of free electrons, and an increase in the absorption of cosmic noise as measured by riometers. For the model runs presented in this paper we have calculated the absorption for the frequency (38.2MHz of the IRIS imaging riometer in Kilpisjärvi, Finland, as observing the ionosphere above the EISCAT Heater in Tromsø, Norway. The predicted enhancements of the absorption are 0.2–0.8dB, an effect which is clearly detectable. Keywords. Ionosphere (Active experiments; Ion chemistry and composition; Wave propagation

  4. Multivariate Calibration and Model Integrity for Wood Chemistry Using Fourier Transform Infrared Spectroscopy

    Directory of Open Access Journals (Sweden)

    Chengfeng Zhou

    2015-01-01

    Full Text Available This research addressed a rapid method to monitor hardwood chemical composition by applying Fourier transform infrared (FT-IR spectroscopy, with particular interest in model performance for interpretation and prediction. Partial least squares (PLS and principal components regression (PCR were chosen as the primary models for comparison. Standard laboratory chemistry methods were employed on a mixed genus/species hardwood sample set to collect the original data. PLS was found to provide better predictive capability while PCR exhibited a more precise estimate of loading peaks and suggests that PCR is better for model interpretation of key underlying functional groups. Specifically, when PCR was utilized, an error in peak loading of ±15 cm−1 from the true mean was quantified. Application of the first derivative appeared to assist in improving both PCR and PLS loading precision. Research results identified the wavenumbers important in the prediction of extractives, lignin, cellulose, and hemicellulose and further demonstrated the utility in FT-IR for rapid monitoring of wood chemistry.

  5. A model study of the plasma chemistry of stratospheric Blue Jets

    Science.gov (United States)

    Winkler, Holger; Notholt, Justus

    2015-04-01

    Stratospheric Blue Jets (BJs) are upward propagating discharges in the altitude range 15-40 km above thunderstorms. They appear as conical bodies of blue light originating at the top of thunderclouds and proceed upward with velocities of the order of 100 km/s. Electric discharges in the atmosphere are known to have chemical effects. Of particular interest is the liberation of atomic oxygen and the formation of reactive nitrogen radicals. We have used a numerical plasma chemistry model in order to simulate the chemical processes in stratospheric BJs. It was applied to BJ streamers in the altitude range 18-38 km. The model results show that there is a production of ozone from atomic oxygen liberated at the streamer tips. At the same time, significant amounts of nitric oxide are produced. Compared to earlier plasma chemistry simulations of BJ streamers, the production of NO and O3 is by orders of magnitude larger. Additionally, the chemical processes in the leader part of a BJ have been simulated for the first time. In the leader channel, driven by high-temperature reactions, the concentration of N2O and NO increases by several orders of magnitude, and there is a significant depletion of ozone. The model results might gain importance by the fact that the chemical perturbations in BJs are largest at altitudes of the stratospheric ozone layer.

  6. On the applicability of one- and many-electron quantum chemistry models for hydrated electron clusters

    Energy Technology Data Exchange (ETDEWEB)

    Turi, László, E-mail: turi@chem.elte.hu [Department of Physical Chemistry, Eötvös Loránd University, P.O. Box 32, H-1518 Budapest 112 (Hungary)

    2016-04-21

    We evaluate the applicability of a hierarchy of quantum models in characterizing the binding energy of excess electrons to water clusters. In particular, we calculate the vertical detachment energy of an excess electron from water cluster anions with methods that include one-electron pseudopotential calculations, density functional theory (DFT) based calculations, and ab initio quantum chemistry using MP2 and eom-EA-CCSD levels of theory. The examined clusters range from the smallest cluster size (n = 2) up to nearly nanosize clusters with n = 1000 molecules. The examined cluster configurations are extracted from mixed quantum-classical molecular dynamics trajectories of cluster anions with n = 1000 water molecules using two different one-electron pseudopotenial models. We find that while MP2 calculations with large diffuse basis set provide a reasonable description for the hydrated electron system, DFT methods should be used with precaution and only after careful benchmarking. Strictly tested one-electron psudopotentials can still be considered as reasonable alternatives to DFT methods, especially in large systems. The results of quantum chemistry calculations performed on configurations, that represent possible excess electron binding motifs in the clusters, appear to be consistent with the results using a cavity structure preferring one-electron pseudopotential for the hydrated electron, while they are in sharp disagreement with the structural predictions of a non-cavity model.

  7. Impact of two chemistry mechanisms fully coupled with mesoscale model on the atmospheric pollutants distribution

    Science.gov (United States)

    Arteta, J.; Cautenet, S.; Taghavi, M.; Audiffren, N.

    Air quality models (AQM) consist of many modules (meteorology, emission, chemistry, deposition), and in some conditions such as: vicinity of clouds or aerosols plumes, complex local circulations (mountains, sea breezes), fully coupled models (online method) are necessary. In order to study the impact of lumped chemical mechanisms in AQM simulations, we examine the ability of both different chemical mechanisms: (i) simplified: Condensed Version of the MOdèle de Chimie Atmosphérique 2.2 (CV-MOCA2.2), and (ii) reference: Regional Atmospheric Chemistry Model (RACM), which are coupled online with the Regional Atmospheric Modeling Systems (RAMS) model, on the distribution of pollutants. During the ESCOMPTE experiment (Expérience sur Site pour COntraindre les Modèles de Pollution et de Transport d'Emissions) conducted over Southern France (including urban and industrial zones), Intensive observation periods (IOP) characterized by various meteorological and mixed chemical conditions are simulated. For both configurations of modeling, numerical results are compared with surface measurements (75 stations) for primary (NO x) and secondary (O 3) species. We point out the impact of the two different chemical mechanisms on the production of species involved in the oxidizing capacity such as ozone and radicals within urban and industrial areas. We highlight that both chemical mechanisms produce very similar results for the main pollutants (NO x and O 3) in three-dimensional (3D) distribution, despite large discrepancies in 0D modeling. For ozone concentration, we found sometimes small differences (5-10 ppb) between the mechanisms under study according to the cases (polluted or not). The relative difference between the two mechanisms over the whole domain is only -7% for ozone from CV-MOCA 2.2 versus RACM. When the order of magnitude is needed rather than an accurate estimate, a reduced mechanism is satisfactory. It has the advantage of running faster (four times less than CPU

  8. DEM Solutions Develops Answers to Modeling Lunar Dust and Regolith

    Science.gov (United States)

    Dunn, Carol Anne; Calle, Carlos; LaRoche, Richard D.

    2010-01-01

    With the proposed return to the Moon, scientists like NASA-KSC's Dr. Calle are concerned for a number of reasons. We will be staying longer on the planet's surface, future missions may include dust-raising activities, such as excavation and handling of lunar soil and rock, and we will be sending robotic instruments to do much of the work for us. Understanding more about the chemical and physical properties of lunar dust, how dust particles interact with each other and with equipment surfaces and the role of static electricity build-up on dust particles in the low-humidity lunar environment is imperative to the development of technologies for removing and preventing dust accumulation, and successfully handling lunar regolith. Dr. Calle is currently working on the problems of the electrostatic phenomena of granular and bulk materials as they apply to planetary surfaces, particularly to those of Mars and the Moon, and is heavily involved in developing instrumentation for future planetary missions. With this end in view, the NASA Kennedy Space Center's Innovative Partnerships Program Office partnered with OEM Solutions, Inc. OEM Solutions is a global leader in particle dynamics simulation software, providing custom solutions for use in tackling tough design and process problems related to bulk solids handling. Customers in industries such as pharmaceutical, chemical, mineral, and materials processing as well as oil and gas production, agricultural and construction, and geo-technical engineering use OEM Solutions' EDEM(TradeMark) software to improve the design and operation of their equipment while reducing development costs, time-to-market and operational risk. EDEM is the world's first general-purpose computer-aided engineering (CAE) tool to use state-of-the-art discrete element modeling technology for the simulation and analysis of particle handling and manufacturing operations. With EDEM you'can quickly and easily create a parameterized model of your granular solids

  9. Water and complex organic chemistry in the cold dark cloud Barnard 5: Observations and Models

    Science.gov (United States)

    Wirström, Eva; Charnley, Steven B.; Taquet, Vianney; Persson, Carina M.

    2015-08-01

    Studies of complex organic molecule (COM) formation have traditionally been focused on hot cores in regions of massive star formation, where chemistry is driven by the elevated temperatures - evaporating ices and allowing for endothermic reactions in the gas-phase. As more sensitive instruments have become available, the types of objects known to harbour COMs like acetaldehyde (CH3CHO), dimethyl ether (CH3OCH3), methyl formate (CH3OCHO), and ketene (CH2CO) have expanded to include low mass protostars and, recently, even pre-stellar cores. We here report on the first in a new category of objects harbouring COMs: the cold dark cloud Barnard 5 where non-thermal ice desorption induce complex organic chemistry entirely unrelated to local star-formation.Methanol, which only forms efficiently on the surfaces of dust grains, provide evidence of efficient non-thermal desorption of ices in the form of prominent emission peaks offset from protostellar activity and high density tracers in cold molecular clouds. A study with Herschel targeting such methanol emission peaks resulted in the first ever detection of gas-phase water offset from protostellar activity in a dark cloud, at the so called methanol hotspot in Barnard 5.To model the effect a transient injection of ices into the gas-phase has on the chemistry of a cold, dark cloud we have included gas-grain interactions in an existing gas-phase chemical model and connected it to a chemical reaction network updated and expanded to include the formation and destruction paths of the most common COMs. Results from this model will be presented.Ground-based follow-up studies toward the methanol hotspot in B5 have resulted in the detection of a number of COMs, including CH2CO, CH3CHO, CH3OCH3, and CH3OCHO, as well as deuterated methanol (CH2DOH). Observations have also confirmed that COM emission is extended and not localised to a core structure. The implications of these observational and theoretical studies of B5 will be discussed

  10. The New Color of Chemistry: Green Chemistry

    Directory of Open Access Journals (Sweden)

    Zuhal GERÇEK

    2012-01-01

    Full Text Available Green chemistry which is the new application of chemistry rules provides solutions to problems that mankind is faced with climate changes, sustainable agriculture, energy, toxics, depletion of natural sources e.g. designing new chemicals and processes that production and utilization of hazardous matters. So, it is the indispensible tool for sustainable development. Current and future chemists should consider the human health and ecological issues in their professional life. In order to provide a solution for this requirement, green chemistry rules and under standings should be primarily taken in the university curriculum and at all educational levels.

  11. Ground-water solute transport modeling using a three-dimensional scaled model

    International Nuclear Information System (INIS)

    Crider, S.S.

    1987-01-01

    Scaled models are used extensively in current hydraulic research on sediment transport and solute dispersion in free surface flows (rivers, estuaries), but are neglected in current ground-water model research. Thus, an investigation was conducted to test the efficacy of a three-dimensional scaled model of solute transport in ground water. No previous results from such a model have been reported. Experiments performed on uniform scaled models indicated that some historical problems (e.g., construction and scaling difficulties; disproportionate capillary rise in model) were partly overcome by using simple model materials (sand, cement and water), by restricting model application to selective classes of problems, and by physically controlling the effect of the model capillary zone. Results from these tests were compared with mathematical models. Model scaling laws were derived for ground-water solute transport and used to build a three-dimensional scaled model of a ground-water tritium plume in a prototype aquifer on the Savannah River Plant near Aiken, South Carolina. Model results compared favorably with field data and with a numerical model. Scaled models are recommended as a useful additional tool for prediction of ground-water solute transport

  12. A low-order coupled chemistry meteorology model for testing online and offline data assimilation schemes

    Science.gov (United States)

    Haussaire, J.-M.; Bocquet, M.

    2015-08-01

    Bocquet and Sakov (2013) have introduced a low-order model based on the coupling of the chaotic Lorenz-95 model which simulates winds along a mid-latitude circle, with the transport of a tracer species advected by this zonal wind field. This model, named L95-T, can serve as a playground for testing data assimilation schemes with an online model. Here, the tracer part of the model is extended to a reduced photochemistry module. This coupled chemistry meteorology model (CCMM), the L95-GRS model, mimics continental and transcontinental transport and the photochemistry of ozone, volatile organic compounds and nitrogen oxides. Its numerical implementation is described. The model is shown to reproduce the major physical and chemical processes being considered. L95-T and L95-GRS are specifically designed and useful for testing advanced data assimilation schemes, such as the iterative ensemble Kalman smoother (IEnKS) which combines the best of ensemble and variational methods. These models provide useful insights prior to the implementation of data assimilation methods on larger models. We illustrate their use with data assimilation schemes on preliminary, yet instructive numerical experiments. In particular, online and offline data assimilation strategies can be conveniently tested and discussed with this low-order CCMM. The impact of observed chemical species concentrations on the wind field can be quantitatively estimated. The impacts of the wind chaotic dynamics and of the chemical species non-chaotic but highly nonlinear dynamics on the data assimilation strategies are illustrated.

  13. Solution chemistry of element 105. Pt. III. Hydrolysis and complex formation of Nb, Ta, Db and Pa in HF and HBr solutions

    International Nuclear Information System (INIS)

    Pershina, V.; Bastug, T.

    1999-01-01

    Calculations of the electronic structure of MF 6 - and MBr 6 - complexes of Nb, Ta, Pa and element 105, Db, formed in HF and HBr solutions have been performed using the Dirac-Slater Discrete Variational method. On the basis of results of these calculations, relative values of the free energy change of reactions of complex formation have been determined. The order of the complex formation for both acids is shown to be Pa >> Nb > Db > Ta. Such a sequence is defined by a predominant electrostatic energy of the metal-ligand interaction. The hydrolysis of compounds, as a reverse process, proved to change as Ta > Db > Nb >> Pa. Using the theory of metal extraction by anion exchange, the following trend in the extraction of the anionic species from both the HF and HBr aqueous solutions has been predicted: Pa >> Nb ≥ Db > Ta. The strength of the ML 6 - complexes is shown to decrease from MF 6 , to MCl 6 and further to MBr 6 - which is reflected by shifting the complex formation process to the area of higher acid concentrations. (orig.)

  14. Symmetry-breaking solutions of the Hubbard model

    International Nuclear Information System (INIS)

    Kuzemsky, A.L.; )

    1998-10-01

    The problem of finding the ferromagnetic and antiferromagnetic ''broken symmetry'' solutions of the correlated lattice fermion models beyond the mean-field approximation has been investigated. The calculation of the quasiparticle excitation spectrum with damping for the single- and multi-orbital Hubbard model has been performed in the framework of the equation-of-motion method for two-time temperature Green's Functions within a non-perturbative approach. A unified scheme for the construction of Generalised Mean Fields (elastic scattering corrections) and self-energy (inelastic scattering) in terms of Dyson equation has been generalised in order to include the presence of the ''source fields''. The damping of quasiparticles, which reflects the interaction of the single-particle and collective degrees of freedom has been calculated. The ''broken symmetry'' dynamical solutions of the Hubbard model, which correspond to various types of itinerant antiferromagnetism have been discussed. This approach complements previous studies and clarifies the nature of the concepts of itinerant antiferromagnetism and ''spin-aligning field'' of correlated lattice fermions. (author)

  15. A Mathematical Model of Solute Coupled Water Transport in Toad Intestine Incorporating Recirculation of the Actively Transported Solute

    DEFF Research Database (Denmark)

    Larsen, Erik Hviid; Sørensen, Jakob Balslev; Sørensen, Jens Nørkær

    2000-01-01

    those of tight junction and interspace basement membrane by convection-diffusion. With solute permeability of paracellular pathway large relative to paracellular water flow, the paracellular flux ratio of the solute (influx/outflux) is small (2-4) in agreement with experiments. The virtual solute......A mathematical model of an absorbing leaky epithelium is developed for analysis of solute coupled water transport. The non-charged driving solute diffuses into cells and is pumped from cells into the lateral intercellular space (lis). All membranes contain water channels with the solute passing...... increases with hydraulic conductance of the pathway carrying water from mucosal solution into lis. Uphill water transport is accomplished, but with high hydraulic conductance of cell membranes strength of transport is obscured by water flow through cells. Anomalous solvent drag occurs when back flux...

  16. Surface chemistry of first wall materials - From fundamental data to modeling

    International Nuclear Information System (INIS)

    Linsmeier, Ch.; Reinelt, M.; Schmid, K.

    2011-01-01

    The application of different materials at the first wall of fusion devices, like beryllium, carbon, and tungsten in the case of ITER, unavoidably leads to the formation of compounds. These compounds are created dynamically during operation and depend on the local parameters like surface temperature, incoming particle energies and species. In dedicated, well-defined laboratory experiments, using mainly X-ray photoelectron spectroscopy and Rutherford backscattering analysis for qualitative and quantitative chemical surface analysis, the parameter space in relevant element combinations are investigated. These studies lead to a deep understanding of the reaction mechanisms under the applied conditions and to a quantitative description of reaction and diffusion processes. These data can be parameterized and integrated into a modeling approach which combines dynamic surface chemistry with the modeling of the transport in the plasma. Two different approaches for surface reaction modeling are compared and benchmarked with experimental data.

  17. Recoil chemistry and solid state exchange in cobalt complexes : a new model

    International Nuclear Information System (INIS)

    Ramshesh, V.

    1981-01-01

    During the last thirty years considerable work has been done on various aspects of recoil chemistry and solid state exchange in cobalt complexes. Several interesting features such as 'oxygen effect', 'water of hydration effect', 'dilution with isomorphous materials', etc., have been observed. These data led workers to reject the older hypothesis based on 'fragmentation' and 'recombination' and suggest models based on exciton or electron induced exchange. However some recent data show that perhaps both the processes viz., thermal annealing in n-irradiated systems and solid state exchange are not bulk processes. This has led the author to propose a new model. In this model greater emphasis is placed on dissociation reactions followed by recombination and/or exchange reactions. (author)

  18. Adsorption of benzene and toluene from aqueous solutions onto activated carbon and its acid and heat treated forms: influence of surface chemistry on adsorption.

    Science.gov (United States)

    Wibowo, N; Setyadhi, L; Wibowo, D; Setiawan, J; Ismadji, S

    2007-07-19

    The influence of surface chemistry and solution pH on the adsorption of benzene and toluene on activated carbon and its acid and heat treated forms were studied. A commercial coal-based activated carbon F-400 was chosen as carbon parent. The carbon samples were obtained by modification of F-400 by means of chemical treatment with HNO3 and thermal treatment under nitrogen flow. The treatment with nitric acid caused the introduction of a significant number of oxygenated acidic surface groups onto the carbon surface, while the heat treatment increases the basicity of carbon. The pore characteristics were not significantly changed after these modifications. The dispersive interactions are the most important factor in this adsorption process. Activated carbon with low oxygenated acidic surface groups (F-400Tox) has the best adsorption capacity.

  19. Solutions of the SIR models of epidemics using HAM

    International Nuclear Information System (INIS)

    Awawdeh, Fadi; Adawi, A.; Mustafa, Z.

    2009-01-01

    In this paper, we investigate the accuracy of the Homotopy Analysis Method (HAM) for solving the problem of the spread of a non-fatal disease in a population. The advantage of this method is that it provides a direct scheme for solving the problem, i.e., without the need for linearization, perturbation, massive computation and any transformation. Mathematical modeling of the problem leads to a system of nonlinear ODEs. MATLAB 7 is used to carry out the computations. Graphical results are presented and discussed quantitatively to illustrate the solution.

  20. Coupling dynamics and chemistry in the air pollution modelling of street canyons: A review.

    Science.gov (United States)

    Zhong, Jian; Cai, Xiao-Ming; Bloss, William James

    2016-07-01

    Air pollutants emitted from vehicles in street canyons may be reactive, undergoing mixing and chemical processing before escaping into the overlying atmosphere. The deterioration of air quality in street canyons occurs due to combined effects of proximate emission sources, dynamical processes (reduced dispersion) and chemical processes (evolution of reactive primary and formation of secondary pollutants). The coupling between dynamics and chemistry plays a major role in determining street canyon air quality, and numerical model approaches to represent this coupling are reviewed in this article. Dynamical processes can be represented by Computational Fluid Dynamics (CFD) techniques. The choice of CFD approach (mainly the Reynolds-Averaged Navier-Stokes (RANS) and Large-Eddy Simulation (LES) models) depends on the computational cost, the accuracy required and hence the application. Simplified parameterisations of the overall integrated effect of dynamics in street canyons provide capability to handle relatively complex chemistry in practical applications. Chemical processes are represented by a chemical mechanism, which describes mathematically the chemical removal and formation of primary and secondary species. Coupling between these aspects needs to accommodate transport, dispersion and chemical reactions for reactive pollutants, especially fast chemical reactions with time scales comparable to or shorter than those of typical turbulent eddies inside the street canyon. Different approaches to dynamical and chemical coupling have varying strengths, costs and levels of accuracy, which must be considered in their use for provision of reference information concerning urban canopy air pollution to stakeholders considering traffic and urban planning policies. Copyright © 2016 Elsevier Ltd. All rights reserved.

  1. Treatment of Electronic Energy Level Transition and Ionization Following the Particle-Based Chemistry Model

    Science.gov (United States)

    Liechty, Derek S.; Lewis, Mark

    2010-01-01

    A new method of treating electronic energy level transitions as well as linking ionization to electronic energy levels is proposed following the particle-based chemistry model of Bird. Although the use of electronic energy levels and ionization reactions in DSMC are not new ideas, the current method of selecting what level to transition to, how to reproduce transition rates, and the linking of the electronic energy levels to ionization are, to the author s knowledge, novel concepts. The resulting equilibrium temperatures are shown to remain constant, and the electronic energy level distributions are shown to reproduce the Boltzmann distribution. The electronic energy level transition rates and ionization rates due to electron impacts are shown to reproduce theoretical and measured rates. The rates due to heavy particle impacts, while not as favorable as the electron impact rates, compare favorably to values from the literature. Thus, these new extensions to the particle-based chemistry model of Bird provide an accurate method for predicting electronic energy level transition and ionization rates in gases.

  2. Effect of Non-Stoichiometric Solution Chemistry on Improving the Performance of Wide-Bandgap Perovskite Solar Cells

    Energy Technology Data Exchange (ETDEWEB)

    Zhu, Kai [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Yang, Mengjin [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Kim, Donghoe [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Li, Zhen [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Reid, Obadiah G [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Yu, Yue [University of Toledo; Song, Zhaoning [University of Toledo; Zhao, Dewei [University of Toledo; Wang, Changlei [University of Toledo; Li, Liwei [ENN Energy Research Institute; ENN Solar Energy Co., Ltd.; Meng, Yuan [ENN Energy Research Institute; ENN Solar Energy Co., Ltd.; Guo, Ted [ENN Energy Research Institute; ENN Solar Energy Co., Ltd.; Yan, Yanfa [University of Toledo

    2017-10-18

    A high-efficiency wide-bandgap (WBG) perovskite solar cell is critical for developing perovskite-related (e.g., all-perovskite, perovskite/Si, or perovskite/Cu(In,Ga)Se2) tandem devices. Here, we demonstrate the use of non-stoichiometric precursor chemistry with excess methylammonium halides (MAX; X = I, Br, or Cl) for preparing high-quality ~1.75-eV FA0.83Cs0.17Pb(I0.6Br0.4)3 perovskite solar cells. Among various methylammonium halides, using excess MABr in the non-stoichiometric precursor exhibits the strongest effect on improving perovskite crystallographic properties and device characteristics without affecting the perovskite composition. In contrast, using excess MAI significantly reduces the bandgap of perovskite due to the replacement of Br with I. Using 40% excess MABr, we demonstrate a single-junction WBG perovskite solar cell with stabilized efficiency of 16.4%. We further demonstrate a 20.3%-efficient 4-terminal tandem device by using a 14.7%-efficient semi-transparent WBG perovskite top cell and an 18.6%-efficient unfiltered (5.6%-efficient filtered) Si bottom cell.

  3. Impact of an Alkaline Solution on the Chemistry, Mineralogy, and Sorption Properties of a Typic Rhodudult Soil

    Directory of Open Access Journals (Sweden)

    Jaqueline Alves de Almeida Calábria

    2017-11-01

    Full Text Available Abstract The preferred option for disposal of short-lived low and intermediate level radioactive wastes is a near surface disposal facility in which soil is one of the barriers that avoid radionuclide migration outside the controlled area. For construction of that kind of facility, concrete is widely used, and its interaction with water induces its degradation, resulting in a high pH solution. The alkaline solution may affect the near-field environment of radioactive waste repositories, including the soil, promoting mineralogical alterations that result in significant changes in key properties of materials, compromising their performance as safety components. In this study, a sample of a Brazilian Typic Rhodudult soil, previously investigated concerning its performance for Cs sorption, was subjected to interaction with the alkaline solution for 24 h and for 7, 14, and 28 days in order to evaluate the impact on its chemical, mineralogical, and sorption properties. X-ray diffraction (XRD, energy dispersive X-ray spectroscopy (EDX, atomic absorption spectrometry (AAS, scanning electron microscopy (SEM, and electron microprobe analysis were performed before and after each alteration period. Results indicated dissolution of minerals, such as kaolinite and quartz, associated with incorporation of K and Ca from the alkaline solution, likely resulting in the formation of hydrated calcium silicate phases (CSH, which are expected to be worse sorbents for alkaline elements (e.g., Cs than the original minerals. The Kd values for Cs in the altered samples also decreased according to the alteration period, demonstrating that alkaline interaction effectively modifies the soil sorption properties for Cs.

  4. A Designer Fluid for Aluminum Phase Change Devices, Vol. 1 of 3: General Inorganic Aqueous Solution (IAS) Chemistry

    Science.gov (United States)

    2016-11-17

    out in wicked phase change heat transfer devices. Wen [18] used nanoparticle suspensions to successfully increase the boiling heat transfer...Aqueous Solution of an Anionic Surfactant,” Journal of Heat Transfer 122, No. 4: 708. [18] Wen , D. and Ding, Y., 2005, “Experimental Investigation...Li, Y., 1974, “Diffusion of Ions in Sea Water and in Deep -Sea Sediments,” Geochimica et Cosmochimica Acta, Vol. 88, pp. 703-714. [36] Negishi, K

  5. Natural spatial and temporal variations in groundwater chemistry in fractured, sedimentary rocks: scale and implications for solute transport

    International Nuclear Information System (INIS)

    Hoven, Stephen J. van der; Kip Solomon, D.; Moline, Gerilynn R.

    2005-01-01

    Natural tracers (major ions, δ 18 O, and O 2 ) were monitored to evaluate groundwater flow and transport to a depth of 20 m below the surface in fractured sedimentary (primarily shale and limestone) rocks. Large temporal variations in these tracers were noted in the soil zone and the saprolite, and are driven primarily by individual storm events. During nonstorm periods, an upward flow brings water with high TDS, constant δ 18 O, and low dissolved O 2 to the water table. During storm events, low TDS, variable δ 18 O, and high dissolved O 2 water recharges through the unsaturated zone. These oscillating signals are rapidly transmitted along fracture pathways in the saprolite, with changes occurring on spatial scales of several meters and on a time scale of hours. The variations decreased markedly below the boundary between the saprolite and less weathered bedrock. Variations in the bedrock units occurred on time scales of days and spatial scales of at least 20 m. The oscillations of chemical conditions in the shallow groundwater are hypothesized to have significant implications for solute transport. Solutes and colloids that adsorb onto aquifer solids can be released into solution by decreases in ionic strength and pH. The decreases in ionic strength also cause thermodynamic undersaturation of the groundwater with respect to some mineral species and may result in mineral dissolution. Redox conditions are also changing and may result in mineral dissolution/precipitation. The net result of these chemical variations is episodic transport of a wide range of dissolved solutes or suspended particles, a phenomenon rarely considered in contaminant transport studies

  6. AECL research programs in chemistry

    International Nuclear Information System (INIS)

    Crocker, I.H.; Eastwood, T.A.; Smith, D.R.; Stewart, R.B.; Tomlinson, M.; Torgerson, D.F.

    1980-09-01

    Fundamental or underlying research in chemistry is being done in AECL laboratories to further the understanding of processes involved in current nuclear energy systems and maintain an awareness of progress at the frontiers of chemical research so that new advances can be turned to advantage in future AECL endeavours. The report introduces the current research topics and describes them briefly under the following headings: radiation chemistry, isotope separation, high temperature solution chemistry, fuel reprocessing chemistry, and analytical chemistry. (auth)

  7. Air quality models and unusually large ozone increases: Identifying model failures, understanding environmental causes, and improving modeled chemistry

    Science.gov (United States)

    Couzo, Evan A.

    Several factors combine to make ozone (O3) pollution in Houston, Texas, unique when compared to other metropolitan areas. These include complex meteorology, intense clustering of industrial activity, and significant precursor emissions from the heavily urbanized eight-county area. Decades of air pollution research have borne out two different causes, or conceptual models, of O 3 formation. One conceptual model describes a gradual region-wide increase in O3 concentrations "typical" of many large U.S. cities. The other conceptual model links episodic emissions of volatile organic compounds to spatially limited plumes of high O3, which lead to large hourly increases that have exceeded 100 parts per billion (ppb) per hour. These large hourly increases are known to lead to violations of the federal O 3 standard and impact Houston's status as a non-attainment area. There is a need to further understand and characterize the causes of peak O 3 levels in Houston and simulate them correctly so that environmental regulators can find the most cost-effective pollution controls. This work provides a detailed understanding of unusually large O 3 increases in the natural and modeled environments. First, we probe regulatory model simulations and assess their ability to reproduce the observed phenomenon. As configured for the purpose of demonstrating future attainment of the O3 standard, the model fails to predict the spatially limited O3 plumes observed in Houston. Second, we combine ambient meteorological and pollutant measurement data to identify the most likely geographic origins and preconditions of the concentrated O3 plumes. We find evidence that the O3 plumes are the result of photochemical activity accelerated by industrial emissions. And, third, we implement changes to the modeled chemistry to add missing formation mechanisms of nitrous acid, which is an important radical precursor. Radicals control the chemical reactivity of atmospheric systems, and perturbations to

  8. Principles of quantum chemistry

    CERN Document Server

    George, David V

    2013-01-01

    Principles of Quantum Chemistry focuses on the application of quantum mechanics in physical models and experiments of chemical systems.This book describes chemical bonding and its two specific problems - bonding in complexes and in conjugated organic molecules. The very basic theory of spectroscopy is also considered. Other topics include the early development of quantum theory; particle-in-a-box; general formulation of the theory of quantum mechanics; and treatment of angular momentum in quantum mechanics. The examples of solutions of Schroedinger equations; approximation methods in quantum c

  9. The Effects of a Flipped Classroom Model of Instruction on Students' Performance and Attitudes Towards Chemistry

    Science.gov (United States)

    Olakanmi, Eunice Eyitayo

    2017-02-01

    This study establishes the effects of a flipped classroom model of instruction on academic performance and attitudes of 66 first-year secondary school students towards chemistry. A pre-test and post-test experimental design was employed to assign students randomly into either the experimental or control group. In order to assess the suitability of using flipped model of instruction, students were divided in two groups. For the first group called the experimental group, a "flipped classroom" was used in which the students were given video lessons and reading materials, before the class to be revised at home. On the other hand, the second group followed traditional methodology, and it was used as control. The rate of reaction knowledge test and the chemistry attitude scale were administered. In addition, the researcher documented classroom observations, experiences, thoughts and insights regarding the intervention in a journal on a daily basis in order to enrich the data. Students were interviewed at the end of the research in order to enrich the qualitative data also. Findings from this study reveal that the flipped instruction model facilitates a shift in students' conceptual understanding of the rate of chemical reaction significantly more than the control condition. Positive significant differences were found on all assessments with the flipped class students performing higher on average. Students in the flipped classroom model condition benefited by preparing for the lesson before the classes and had the opportunity to interact with peers and the teacher during the learning processes in the classroom. The findings support the notion that teachers should be trained or retrained on how to incorporate the flipped classroom model into their teaching and learning processes because it encourages students to be directly involved and active in the learning.

  10. Nonlinear regression and ARIMA models for precipitation chemistry in East Central Florida from 1978 to 1997

    International Nuclear Information System (INIS)

    Nickerson, David M.; Madsen, Brooks C.

    2005-01-01

    Continuous monitoring of precipitation in East Central Florida has occurred since 1978 at a sampling site located on the University of Central Florida (UCF) campus. Monthly volume-weighted average (VWA) concentration for several major analytes that are present in precipitation samples was calculated from samples collected daily. Monthly VWA concentration and wet deposition of H + , NH 4 + , Ca 2+ , Mg 2+ , NO 3 - , Cl - and SO 4 2- were evaluated by a nonlinear regression (NLR) model that considered 10-year data (from 1978 to 1987) and 20-year data (from 1978 to 1997). Little change in the NLR parameter estimates was indicated among the 10-year and 20-year evaluations except for general decreases in the predicted trends from the 10-year to the 20-year fits. Box-Jenkins autoregressive integrated moving average (ARIMA) models with linear trend were considered as an alternative to the NLR models for these data. The NLR and ARIMA model forecasts for 1998 were compared to the actual 1998 data. For monthly VWA concentration values, the two models gave similar results. For the wet deposition values, the ARIMA models performed considerably better. - Autoregressive integrated moving average models of precipitation data are an improvement over nonlinear models for the prediction of precipitation chemistry composition

  11. Modeling of meteorology, chemistry and aerosol for the 2017 Utah Winter Fine Particle Study

    Science.gov (United States)

    McKeen, S. A.; Angevine, W. M.; McDonald, B.; Ahmadov, R.; Franchin, A.; Middlebrook, A. M.; Fibiger, D. L.; McDuffie, E. E.; Womack, C.; Brown, S. S.; Moravek, A.; Murphy, J. G.; Trainer, M.

    2017-12-01

    The Utah Winter Fine Particle Study (UWFPS-17) field project took place during January and February of 2017 within the populated region of the Great Salt Lake, Utah. The study focused on understanding the meteorology and chemistry associated with high particulate matter (PM) levels often observed near Salt Lake City during stable wintertime conditions. Detailed composition and meteorological observations were taken from the NOAA Twin-Otter aircraft and several surface sites during the study period, and extremely high aerosol conditions were encountered for two cold-pool episodes occurring in the last 2 weeks of January. A clear understanding of the photochemical and aerosol processes leading to these high PM events is still lacking. Here we present high spatiotemporal resolution simulations of meteorology, PM and chemistry over Utah from January 13 to February 1, 2017 using the WRF/Chem photochemical model. Correctly characterizing the meteorology is difficult due to the complex terrain and shallow inversion layers. We discuss the approach and limitations of the simulated meteorology, and evaluate low-level pollutant mixing using vertical profiles from missed airport approaches by the NOAA Twin-Otter performed routinely during each flight. Full photochemical simulations are calculated using NOx, ammonia and VOC emissions from the U.S. EPA NEI-2011 emissions inventory. Comparisons of the observed vertical column amounts of NOx, ammonia, aerosol nitrate and ammonium with model results shows the inventory estimates for ammonia emissions are low by a factor of four and NOx emissions are low by nearly a factor of two. The partitioning of both nitrate and NH3 between gas and particle phase depends strongly on the NH3 and NOx emissions to the model and calculated NOx to nitrate conversion rates. These rates are underestimated by gas-phase chemistry alone, even though surface snow albedo increases photolysis rates by nearly a factor of two. Several additional conversion

  12. Porewater chemistry in compacted bentonite

    Energy Technology Data Exchange (ETDEWEB)

    Muurinen, A.; Lehikoinen, J. [VTT Chemical Technology, Espoo (Finland)

    1999-03-01

    In this study, the porewater chemistry in compacted bentonite, considered as an engineered barrier in the repository of spent fuel, has been studied in interaction experiments. Many parameters, like the composition and density of bentonite, composition of the solution, bentonite-to-water ratio (B/W), surrounding conditions and experimental time have been varied in the experiments. At the end of the interaction the equilibrating solution, the porewaters squeezed out of the bentonite samples, and bentonites themselves were analyzed to give information for the interpretation and modelling of the interaction. Equilibrium modelling was performed with the HYDRAQL/CE computer code 33 refs.

  13. Fast Proton Titration Scheme for Multiscale Modeling of Protein Solutions.

    Science.gov (United States)

    Teixeira, Andre Azevedo Reis; Lund, Mikael; da Silva, Fernando Luís Barroso

    2010-10-12

    Proton exchange between titratable amino acid residues and the surrounding solution gives rise to exciting electric processes in proteins. We present a proton titration scheme for studying acid-base equilibria in Metropolis Monte Carlo simulations where salt is treated at the Debye-Hückel level. The method, rooted in the Kirkwood model of impenetrable spheres, is applied on the three milk proteins α-lactalbumin, β-lactoglobulin, and lactoferrin, for which we investigate the net-charge, molecular dipole moment, and charge capacitance. Over a wide range of pH and salt conditions, excellent agreement is found with more elaborate simulations where salt is explicitly included. The implicit salt scheme is orders of magnitude faster than the explicit analog and allows for transparent interpretation of physical mechanisms. It is shown how the method can be expanded to multiscale modeling of aqueous salt solutions of many biomolecules with nonstatic charge distributions. Important examples are protein-protein aggregation, protein-polyelectrolyte complexation, and protein-membrane association.

  14. Modelling the urban air quality in Hamburg with the new city-scale chemistry transport model CityChem

    Science.gov (United States)

    Karl, Matthias; Ramacher, Martin; Aulinger, Armin; Matthias, Volker; Quante, Markus

    2017-04-01

    Air quality modelling plays an important role by providing guidelines for efficient air pollution abatement measures. Currently, most urban dispersion models treat air pollutants as passive tracer substances or use highly simplified chemistry when simulating air pollutant concentrations on the city-scale. The newly developed urban chemistry-transport model CityChem has the capability of modelling the photochemical transformation of multiple pollutants along with atmospheric diffusion to produce pollutant concentration fields for the entire city on a horizontal resolution of 100 m or even finer and a vertical resolution of 24 layers up to 4000 m height. CityChem is based on the Eulerian urban dispersion model EPISODE of the Norwegian Institute for Air Research (NILU). CityChem treats the complex photochemistry in cities using detailed EMEP chemistry on an Eulerian 3-D grid, while using simple photo-stationary equilibrium on a much higher resolution grid (receptor grid), i.e. close to industrial point sources and traffic sources. The CityChem model takes into account that long-range transport contributes to urban pollutant concentrations. This is done by using 3-D boundary concentrations for the city domain derived from chemistry-transport simulations with the regional air quality model CMAQ. For the study of the air quality in Hamburg, CityChem was set-up with a main grid of 30×30 grid cells of 1×1 km2 each and a receptor grid of 300×300 grid cells of 100×100 m2. The CityChem model was driven with meteorological data generated by the prognostic meteorology component of the Australian chemistry-transport model TAPM. Bottom-up inventories of emissions from traffic, industry, households were based on data of the municipality of Hamburg. Shipping emissions for the port of Hamburg were taken from the Clean North Sea Shipping project. Episodes with elevated ozone (O3) were of specific interest for this study, as these are associated with exceedances of the World

  15. Deconstructing Constructivism: Modeling Causal Relationships Among Constructivist Learning Environment Factors and Student Outcomes in Introductory Chemistry

    Science.gov (United States)

    Komperda, Regis

    The purpose of this dissertation is to test a model of relationships among factors characterizing aspects of a student-centered constructivist learning environment and student outcomes of satisfaction and academic achievement in introductory undergraduate chemistry courses. Constructivism was chosen as the theoretical foundation for this research because of its widespread use in chemical education research and practice. In a constructivist learning environment the role of the teacher shifts from delivering content towards facilitating active student engagement in activities that encourage individual knowledge construction through discussion and application of content. Constructivist approaches to teaching introductory chemistry courses have been adopted by some instructors as a way to improve student outcomes, but little research has been done on the causal relationships among particular aspects of the learning environment and student outcomes. This makes it difficult for classroom teachers to know which aspects of a constructivist teaching approach are critical to adopt and which may be modified to better suit a particular learning environment while still improving student outcomes. To investigate a model of these relationships, a survey designed to measure student perceptions of three factors characterizing a constructivist learning environment in online courses was adapted for use in face-to-face chemistry courses. These three factors, teaching presence, social presence, and cognitive presence, were measured using a slightly modified version of the Community of Inquiry (CoI) instrument. The student outcomes investigated in this research were satisfaction and academic achievement, as measured by standardized American Chemical Society (ACS) exam scores and course grades. Structural equation modeling (SEM) was used to statistically model relationships among the three presence factors and student outcome variables for 391 students enrolled in six sections of a

  16. Comparison of the modeling solutions with the hydrogen discharge data

    International Nuclear Information System (INIS)

    Hiskes, J.R.

    1992-01-01

    With the availability of experimental values for H 2 vibrational population distributions up to v=8 and measured distributions up to v=5 with simultaneous measurements of the H - concentration, it has become possible to test some features of the full-spectrum model of H - generation. The application of the code developed by Gorse et al. to these discharges by the groups at both Bari and at the Ecole Polytechnique has extended the vibrational distribution calculation to include also the H - concentration. Comparing the vibrational population calculated by these two groups at the higher levels, where the onset of H - production occurs, one finds populations for the υ=5 level that are a factor of eight to ten larger than the experimental values. Since these workers have omitted the role of the H 3 + ions known to be present in the discharge, the inclusion of the appropriate S-V process should increase the population discrepancies another factor of two or three. This excess population poses something of a dilemma: Since the Bari code simultaneously reproduces the observed H - concentration but overestimates the vibrational population by a large factor, the standard model of vibrational excitation followed by dissociative attachment is open to question. If measured rather than calculated distributions were used in the H - calculation, the calculated H - concentration would presumably be an order-of-magnitude smaller than the observed value. The measured population distributions taken against the background of the modelling solutions would seem to imply alternate sources of H - production other than dissociative attachment. To examine this problem, we have generated new modelling solutions for comparison with the data of Eenshuistra et al

  17. Modeling for thermodynamic activities of components in simulated reprocessing solutions

    International Nuclear Information System (INIS)

    Sasahira, Akira; Hoshikawa, Tadahiro; Kawamura, Fumio

    1992-01-01

    Analyses of chemical reactions have been widely carried out for soluble fission products encountered in nuclear fuel reprocessing. For detailed analyses of reactions, a prediction of the activity or activity coefficient for nitric acid, water, and several nitrates of fission products is needed. An idea for the predicted nitric acid activity was presented earlier. The model, designated the hydration model, does not predict the nitrate activity. It did, however, suggest that the activity of water would be a function of nitric acid activity but not the molar fraction of water. If the activities of nitric acid and water are accurately predicted, the activity of the last component, nitrate, can be calculated using the Gibbs-Duhem relation for chemical potentials. Therefore, in this study, the earlier hydration model was modified to evaluate the water activity more accurately. The modified model was experimentally examined in stimulated reprocessing solutions. It is concluded that the modified model was suitable for water activity, but further improvement was needed for the activity evaluation of nitric acid in order to calculate the nitrate activity

  18. Implementation of the anaerobic digestion model (ADM1) in the PHREEQC chemistry engine.

    Science.gov (United States)

    Huber, Patrick; Neyret, Christophe; Fourest, Eric

    2017-09-01

    Anaerobic digestion is state-of-the-art technology to treat sludge and effluents from various industries. Modelling and optimisation of digestion operations can be advantageously performed using the anaerobic digestion model (ADM1) from the International Water Association. The ADM1, however, lacks a proper physico-chemical framework, which makes it difficult to consider wastewater of complex ionic composition and supersaturation phenomena. In this work, we present a direct implementation of the ADM1 within the PHREEQC chemistry engine. This makes it possible to handle ionic strength effects and ion-pairing. Thus, multiple mineral precipitation phenomena can be handled while resolving the ADM1. All these features can be accessed with very little programming effort, while retaining the full power and flexibility of PHREEQC. The distributed PHREEQC code can be easily interfaced with process simulation software for future plant-wide simulation of both wastewater and sludge treatment.

  19. AN APPLICATION OF THE LOGISTIC REGRESSION MODEL IN THE EXPERIMENTAL PHYSICAL CHEMISTRY

    Directory of Open Access Journals (Sweden)

    Elpidio Corral-López

    2015-06-01

    Full Text Available The calculation of intensive properties molar volumes of ethanol-water mixtures by experimental densities and tangent method in the Physical Chemistry Laboratory presents the problem of making manually the molar volume curve versus mole fraction and the trace of the tangent line trace. The advantage of using a statistical model the Logistic Regression on a Texas VOYAGE graphing calculator allowed trace the curve and the tangents in situ, and also evaluate the students work during the experimental session. The error percentage between the molar volumes calculated using literature data and those obtained with statistical method is minimal, which validates the model. It is advantageous use the calculator with this application as a teaching support tool, reducing the evaluation time of 3 weeks to 3 hours.

  20. Modeling of plasma chemistry in a corona streamer pulse series in air

    International Nuclear Information System (INIS)

    Nowakowska, H.; Stanco, J.; Dors, M.; Mizeraczyk, J.

    2002-01-01

    The aim of this study is to analyse the chemistry in air treated by a series of corona discharge streamers. Attention is focused on the conversion of ozone and nitrogen oxides. In the model it is assumed that the streamer head of relatively small geometrical dimensions propagates from the anode to the cathode, leaving the streamer channel behind. Any elemental gas volume in the streamer path is subjected first to the conditions of the streamer head, and next to those of the streamer channel. The kinetics of plasma-chemical processes occurring in the gas is modeled numerically for a single streamer and a series of streamers. The temporal evolution of 25 chemical compounds initially present or produced in air is calculated. (author)

  1. Evaluation of a regional chemistry transport model using a newly developed regional OMI NO2 retrieval

    Science.gov (United States)

    Kuhlmann, G.; Lam, Y. F.; Cheung, H. M.; Hartl, A.; Fung, J. C. H.; Chan, P. W.; Wenig, M. O.

    2014-12-01

    In this paper, we evaluate a high-resolution chemistry transport model (CTM) (3 km x 3 km spatial resolution) with the new Hong Kong (HK) NO2 retrieval developed for the Ozone Monitoring Instrument (OMI) on-board the Aura satellite. The three-dimensional atmospheric chemistry was modelled in the Pearl River Delta (PRD) region in southern China by the Models-3 Community Multiscale Air Quality (CMAQ) modelling system from October 2006 to January 2007. In the HK NO2 retrieval, tropospheric air mass factors (AMF) were recalculated using high-resolution ancillary parameters of surface reflectance, NO2 profile shapes and aerosol profiles of which the latter two were taken from the CMAQ simulation. We also tested four different aerosol parametrizations. Ground level measurements by the PRD Regional Air Quality Monitoring (RAQM) network were used as additional independent measurements. The HK NO2 retrieval increases the NO2 vertical column densities (VCD) by (+31 ± 38) %, when compared to NASA's standard product (SP2), and reduces the mean bias (MB) between satellite and ground measurements by 26 percentage points from -41 to -15 %. The correlation coefficient r is low for both satellite datasets (r = 0.35) due to the high spatial variability of NO2 concentrations. The correlation between CMAQ and the RAQM network is low (r ≈ 0.3) and the model underestimates the NO2 concentrations in the north-western model domain (Foshan and Guangzhou). We compared the CMAQ NO2 time series of the two main plumes with our regional OMI NO2 product. The model overestimates the NO2 VCDs by about 15 % in Hong Kong and Shenzhen, while the correlation coefficient is satisfactory (r = 0.56). In Foshan and Guangzhou, the correlation is low (r = 0.37) and the model underestimates the VCDs strongly (MB = -40 %). In addition, we estimated that the OMI VCDs are also underestimated by about 10 to 20 % in Foshan and Guangzhou because of the influence of the model parameters on the AMF. In this study

  2. At the crossroad of photochemistry and radiation chemistry: formation of hydroxyl radicals in diluted aqueous solutions exposed to ultraviolet radiation

    Czech Academy of Sciences Publication Activity Database

    Tomanová, K.; Přeček, Martin; Múčka, V.; Vyšín, Luděk; Juha, Libor; Čuba, V.

    2017-01-01

    Roč. 19, č. 43 (2017), s. 29402-29408 ISSN 1463-9076 R&D Projects: GA MŠk EF15_008/0000162; GA MŠk LQ1606; GA ČR GA17-06479S; GA ČR GA13-28721S Grant - others:ELI Beamlines(XE) CZ.02.1.01/0.0/0.0/15_008/0000162 Institutional support: RVO:68378271 Keywords : UV photolysis * water * aqueous solutions * quantum yields * OH radicals Subject RIV: BL - Plasma and Gas Discharge Physics OBOR OECD: Fluids and plasma physics (including surface physics ) Impact factor: 4.123, year: 2016

  3. Characterization and modeling of major constituent equilibrium chemistry of a blended cement mortar

    International Nuclear Information System (INIS)

    Arnold, J.; Kosson, D. S.; Brown, K. G.; Garrabrants, A. C.; Meeussen, J. C. L.; Van Der Sloot, H. A.

    2013-01-01

    Cementitious materials containing ground granulated iron blast furnace slag and coal combustion fly ash as admixtures are being used extensively for nuclear waste containment applications. Whereas the solid phases of ordinary Portland cement (OPC) have been studied in great detail, the chemistry of cement, fly ash and slag blends has received relatively less study. Given that OPC is generally more reactive than slag and fly ash, the mineralogy of OPC provides a logical starting point for describing the major constituent chemistry of blended cement mortars. To this end, a blended cement mortar containing Portland cement, granulated blast furnace slag, fly ash and quartz sand was modeled using a set of solid phases known to form in hydrated OPC with the geochemical speciation solver LeachXS/ORCHESTRA. Comparison of modeling results to the experimentally determined pH-dependent batch leaching concentrations (USEPA Method 1313) indicates that major constituent concentrations are described reasonably well with the Portland cement mineral set; however, modeled and measured aluminum concentrations differ greatly. Scanning electron microscopic analysis of the mortar reveals the presence of Al-rich phyllosilicate minerals heretofore unreported in similar cementitious blends: kaolinite and potassic phyllosilicates similar in composition to illite and muscovite. Whereas the potassic phyllosilicates are present in the quartz sand aggregate, the formation of kaolinite appears to be authigenic. The inclusion of kaolinite in speciation modeling provides a substantially improved description of the release of Al and therefore, suggests that the behavior of phyllosilicate phases may be important for predicting long-term physico-chemical behavior of such systems. (authors)

  4. Multidecadal Changes in the UTLS Ozone from the MERRA-2 Reanalysis and the GMI Chemistry Model

    Science.gov (United States)

    Wargan, Krzysztof; Orbe, Clara; Pawson, Steven; Ziemke, Jerald R.; Oman, Luke; Olsen, Mark; Coy, Lawrence; Knowland, Emma

    2018-01-01

    Long-term changes of ozone in the UTLS (Upper Troposphere / Lower Stratosphere) reflect the response to decreases in the stratospheric concentrations of ozone-depleting substances as well as changes in the stratospheric circulation induced by climate change. To date, studies of UTLS ozone changes and variability have relied mainly on satellite and in-situ observations as well as chemistry-climate model simulations. By comparison, the potential of reanalysis ozone data remains relatively untapped. This is despite evidence from recent studies, including detailed analyses conducted under SPARC (Scalable Processor Architecture) Reanalysis Intercomparison Project (S-RIP), that demonstrate that stratospheric ozone fields from modern atmospheric reanalyses exhibit good agreement with independent data while delineating issues related to inhomogeneities in the assimilated observations. In this presentation, we will explore the possibility of inferring long-term geographically and vertically resolved behavior of the lower stratospheric (LS) ozone from NASA's MERRA-2 (Modern-Era Retrospective Analysis for Research and Applications -2) reanalysis after accounting for the few known discontinuities and gaps in its assimilated input data. This work builds upon previous studies that have documented excellent agreement between MERRA-2 ozone and ozonesonde observations in the LS. Of particular importance is a relatively good vertical resolution of MERRA-2 allowing precise separation of tropospheric and stratospheric ozone contents. We also compare the MERRA-2 LS ozone results with the recently completed 37-year simulation produced using Goddard Earth Observing System in "replay"� mode coupled with the GMI (Global Modeling Initiative) chemistry mechanism. Replay mode dynamically constrains the model with the MERRA-2 reanalysis winds, temperature, and pressure. We will emphasize the areas of agreement of the reanalysis and replay and interpret differences between them in the context

  5. SITE 94. Modelling of groundwater chemistry at Aespoe Hard Rock Laboratory

    Energy Technology Data Exchange (ETDEWEB)

    Emren, A.T. [Chalmers Univ. of Technology, Goeteborg (Sweden). Dept. of Nuclear Chemistry

    1999-02-01

    In this report a model is described, which has been able to give agreement between observed and modelled values for more than ten element concentrations (including pH and pE values). The model makes use of a number of steady state waters which are mixed naturally after which the mixtures react with minerals in the fractures. The end member waters are supposed to have been present in the fracture system during a time interval which is long enough for the rock groundwater system to have reached a steady state. Some elements, e.g. chlorine, is modelled as conservative (inert with respect to the rock). Most element concentrations cannot be explained from mixing alone. Rather reactions with the fracture walls have to be taken into account. The situation is complicated by the fact that a system comprised of groundwater and a number of fracture minerals may violate Gibb`s phase rule. In such a system, no global equilibrium state exists, and thus the water can never reach equilibrium with respect to all the fracture minerals. The end member waters eventually formed can be expected to be in a steady state condition rather than equilibrium with respect to the fracture minerals. It should be noted that such a steady state is not an equilibrium state. Rather, the water chemistry has to fluctuate as a result of spatial variability in the local mineral set. In most cases when an end member water is sampled, a large number of local waters are mixed causing the fluctuations to cancel out. The CRACKER is a program which has been developed to handle this complicated chemical situation. It couples chemistry and transport, using elaborate chemical modelling in combination with a simplified transport model. The program simulates chemical reactions of groundwater flowing through a plane fracture. The simulation results show that although the end member waters are far from equilibrium with respect to most of the minerals, they are in a steady state with respect to the rock. The chemistry

  6. SITE 94. Modelling of groundwater chemistry at Aespoe Hard Rock Laboratory

    International Nuclear Information System (INIS)

    Emren, A.T.

    1999-02-01

    In this report a model is described, which has been able to give agreement between observed and modelled values for more than ten element concentrations (including pH and pE values). The model makes use of a number of steady state waters which are mixed naturally after which the mixtures react with minerals in the fractures. The end member waters are supposed to have been present in the fracture system during a time interval which is long enough for the rock groundwater system to have reached a steady state. Some elements, e.g. chlorine, is modelled as conservative (inert with respect to the rock). Most element concentrations cannot be explained from mixing alone. Rather reactions with the fracture walls have to be taken into account. The situation is complicated by the fact that a system comprised of groundwater and a number of fracture minerals may violate Gibb's phase rule. In such a system, no global equilibrium state exists, and thus the water can never reach equilibrium with respect to all the fracture minerals. The end member waters eventually formed can be expected to be in a steady state condition rather than equilibrium with respect to the fracture minerals. It should be noted that such a steady state is not an equilibrium state. Rather, the water chemistry has to fluctuate as a result of spatial variability in the local mineral set. In most cases when an end member water is sampled, a large number of local waters are mixed causing the fluctuations to cancel out. The CRACKER is a program which has been developed to handle this complicated chemical situation. It couples chemistry and transport, using elaborate chemical modelling in combination with a simplified transport model. The program simulates chemical reactions of groundwater flowing through a plane fracture. The simulation results show that although the end member waters are far from equilibrium with respect to most of the minerals, they are in a steady state with respect to the rock. The chemistry

  7. The radiation induced chemistry of uranyl cation in aqueous carbonate –bicarbonate solutions as followed by NMR spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    McNamara, Bruce K.; Snow, Lanee A.; Soderquist, Chuck Z.; Sinkov, Sergei I.; Cho, Herman M.; Friese, Judah I.

    2006-05-01

    Alpha radiation induced formation of hydrogen peroxide in carbonate ?bicarbonate media was followed by 13C NMR using dissolved [233UO2(13CO3)3]4- as the alpha source (Dalpha= 12.1 Gy/hr). Between the pH region between 5.9 and 11.6 hydrogen peroxide causes a varied speciation of the uranyl carbonates that is a function of the uranium, carbonate and the hydrogen peroxide concentrations. It is shown that the speciation of the peroxy carbonates (or other species) formed in solution by titration with hydrogen peroxide are common to those formed by hydrogen peroxide generated by radiolysis. The radiolysis experiment was carried out above pH = 9.96 to minimize the loss of 13CO2 over a 2800 hr period. Radiolytic generation of hydrogen peroxide was followed by formation of a uranyl peroxy carbonate complex and complex formation accelerated for about 1200 hours. Complex formation was observed to terminate at a concentration between 1x10-4 and 5x10-4 M. It is assumed that either a steady state H2O2 production rate was established in solution or that some limiting feature of the experiment was responsible for slowing the yield of product.

  8. Interactive effects of soil acidity and fluoride on soil solution aluminium chemistry and barley (Hordeum vulgare L.) root growth

    International Nuclear Information System (INIS)

    Manoharan, V.; Loganathan, P.; Tillman, R.W.; Parfitt, R.L.

    2007-01-01

    A greenhouse study was conducted to determine if concentrations of fluoride (F), which would be added to acid soils via P fertilisers, were detrimental to barley root growth. Increasing rates of F additions to soil significantly increased the soil solution concentrations of aluminium (Al) and F irrespective of the initial adjusted soil pH, which ranged from 4.25 to 5.48. High rates of F addition severely restricted root growth; the effect was more pronounced in the strongly acidic soil. Speciation calculations demonstrated that increasing rates of F additions substantially increased the concentrations of Al-F complexes in the soil. Stepwise regression analysis showed that it was the combination of the activities of AlF 2 1+ and AlF 2+ complexes that primarily controlled barley root growth. The results suggested that continuous input of F to soils, and increased soil acidification, may become an F risk issue in the future. - Addition of high rates of fluoride to strongly acidic soils can reduce barley root growth due to the toxicity of aluminium-fluoride complexes formed in soil solution

  9. Oxidizing dissolution of spent MOX47 fuel subjected to water radiolysis: Solution chemistry and surface characterization by Raman spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Jegou, C., E-mail: christophe.jegou@cea.f [Commissariat a l' Energie Atomique (CEA), Marcoule Reasearch Center, B.P. 17171, F-30207 Bagnols-sur-Ceze Cedex (France); Caraballo, R.; De Bonfils, J.; Broudic, V.; Peuget, S. [Commissariat a l' Energie Atomique (CEA), Marcoule Reasearch Center, B.P. 17171, F-30207 Bagnols-sur-Ceze Cedex (France); Vercouter, T. [Commissariat a l' Energie Atomique (CEA), Saclay Reasearch Center, B.P. 11, F-91191 Gif-sur-Yvette Cedex (France); Roudil, D. [Commissariat a l' Energie Atomique (CEA), Marcoule Reasearch Center, B.P. 17171, F-30207 Bagnols-sur-Ceze Cedex (France)

    2010-04-01

    The mechanisms of oxidizing dissolution of spent MOX fuel (MIMAS TU2 (registered) ) subjected to water radiolysis were investigated experimentally by leaching spent MOX47 fuel samples in pure water at 25 deg. C under different oxidizing conditions (with and without external gamma irradiation); the leached surfaces were characterized by Raman spectroscopy. The highly oxidizing conditions resulting from external gamma irradiation significantly increased the concentration of plutonium (Pu(V)) and uranium (U(VI)) compared with a benchmark experiment (without external irradiation). The oxidation behavior of the plutonium-enriched aggregates differed significantly from that of the UO{sub 2} matrix after several months of leaching in water under gamma irradiation. The plutonium in the aggregates appears to limit fuel oxidation. The only secondary phases formed and identified to date by Raman spectroscopy are uranium peroxides that generally precipitate on the surface of the UO{sub 2} grains. Concerning the behavior of plutonium, solution analysis results appear to be compatible with a conventional explanation based on an equilibrium with a Pu(OH){sub 4(am)} phase. The fission product release - considered as a general indicator of matrix alteration - from MOX47 fuel also increases under external gamma irradiation and a change in the leaching mode is observed. Diffusive leaching was clearly identified, coinciding with the rapid onset of steady-state actinide concentrations in the bulk solution.

  10. Quantitative laser diagnostic and modeling study of C2 and CH chemistry in combustion.

    Science.gov (United States)

    Köhler, Markus; Brockhinke, Andreas; Braun-Unkhoff, Marina; Kohse-Höinghaus, Katharina

    2010-04-15

    Quantitative concentration measurements of CH and C(2) have been performed in laminar, premixed, flat flames of propene and cyclopentene with varying stoichiometry. A combination of cavity ring-down (CRD) spectroscopy and laser-induced fluorescence (LIF) was used to enable sensitive detection of these species with high spatial resolution. Previously, CH and C(2) chemistry had been studied, predominantly in methane flames, to understand potential correlations of their formation and consumption. For flames of larger hydrocarbon fuels, however, quantitative information on these small intermediates is scarce, especially under fuel-rich conditions. Also, the combustion chemistry of C(2) in particular has not been studied in detail, and although it has often been observed, its role in potential build-up reactions of higher hydrocarbon species is not well understood. The quantitative measurements performed here are the first to detect both species with good spatial resolution and high sensitivity in the same experiment in flames of C(3) and C(5) fuels. The experimental profiles were compared with results of combustion modeling to reveal details of the formation and consumption of these important combustion molecules, and the investigation was devoted to assist the further understanding of the role of C(2) and of its potential chemical interdependences with CH and other small radicals.

  11. Curriculum vitae of the LOTOS–EUROS (v2.0 chemistry transport model

    Directory of Open Access Journals (Sweden)

    A. M. M. Manders

    2017-11-01

    Full Text Available The development and application of chemistry transport models has a long tradition. Within the Netherlands the LOTOS–EUROS model has been developed by a consortium of institutes, after combining its independently developed predecessors in 2005. Recently, version 2.0 of the model was released as an open-source version. This paper presents the curriculum vitae of the model system, describing the model's history, model philosophy, basic features and a validation with EMEP stations for the new benchmark year 2012, and presents cases with the model's most recent and key developments. By setting the model developments in context and providing an outlook for directions for further development, the paper goes beyond the common model description.With an origin in ozone and sulfur modelling for the models LOTOS and EUROS, the application areas were gradually extended with persistent organic pollutants, reactive nitrogen, and primary and secondary particulate matter. After the combination of the models to LOTOS–EUROS in 2005, the model was further developed to include new source parametrizations (e.g. road resuspension, desert dust, wildfires, applied for operational smog forecasts in the Netherlands and Europe, and has been used for emission scenarios, source apportionment, and long-term hindcast and climate change scenarios. LOTOS–EUROS has been a front-runner in data assimilation of ground-based and satellite observations and has participated in many model intercomparison studies. The model is no longer confined to applications over Europe but is also applied to other regions of the world, e.g. China. The increasing interaction with emission experts has also contributed to the improvement of the model's performance. The philosophy for model development has always been to use knowledge that is state of the art and proven, to keep a good balance in the level of detail of process description and accuracy of input and output, and to keep a good record

  12. Effects of water chemistry and fluid dynamics on wall thinning behavior. Part 1. Development of FAC model focused on water chemistry and composition of material

    International Nuclear Information System (INIS)

    Fujiwara, Kazutoshi; Domae, Masafumi; Ohta, Joji; Yoneda, Kimitoshi; Inada, Fumio

    2009-01-01

    Flow Accelerated Corrosion (FAC), which is one of the important subjects at fossil and nuclear power plans, is caused by the accelerated dissolution of protective oxide film due to the turbulent flow. The influence factors on FAC such as water chemistry, material, and fluid dynamics are closely related to the oxide property so that the risk of FAC can be reduced by the suitable control of water chemistry. There are some FAC models and evaluation codes of FAC rate. Some of them are used in wall thinning management of nuclear power plant in some country. Nevertheless, these FAC codes include many empirical parameters so that some uncertainty to evaluate the synergistic effectiveness of factors are the controversial point for the application of FAC code to wall thinning management in Japanese nuclear power plant. In this study, a FAC model that can evaluate the effect of temperature, NH3 concentration, chromium content, and dissolved oxygen concentration on FAC rate was developed by considering the diffusion of dissolved species. The critical dissolved oxygen concentration, which can inhibit FAC, was also calculated by this model. (author)

  13. The impact of new cathode materials relative to baseline performance of microbial fuel cells all with the same architecture and solution chemistry

    KAUST Repository

    Yang, Wulin

    2017-04-21

    Differences in microbial fuel cell (MFC) architectures, materials, and solution chemistries, have previously hindered direct comparisons of improvements in power production due to new cathode materials. However, one common reactor design has now been used in many different laboratories around the world under similar operating conditions based on using: a graphite fiber brush anode, a platinum cathode catalyst, a single-chamber cube-shaped (4-cm) MFC with a 3-cm diameter anolyte chamber, 50 mM phosphate buffer, and an acetate fuel. Analysis of several publications over 10 years from a single laboratory showed that even under such identical operational conditions, maximum power densities varied by 15%, with an average of 1.36 ± 0.20 W m–2 (n=24), normalized to cathode projected area (34 W m–3 liquid volume). In other laboratories, maximum power was significantly less, with an average of 1.03 ± 0.46 W m–2 (n=11), despite identical conditions. One likely reason for the differences in power is cathode age. Power production with Pt catalyst cathodes significantly declined after one month of operation or more to 0.87 ± 0.31 W m–2 (n=18) based on studies where cathode aging was examined, while in many studies the age of the cathode was not reported. Using these studies as a performance baseline, we review the claims of improvements in power generation due to new anode or cathode materials, or changes in solution conductivities and substrates.

  14. Predictive geochemical modeling of uranium and other contaminants in laboratory columns in relatively oxidizing, carbonate-rich solutions

    International Nuclear Information System (INIS)

    Longmire, P.; Turney, W.R.; Mason, C.F.V.

    1994-01-01

    Carbonate heap leaching of uranium-contaminated soils and sediments represents a viable, cost-effective remediation technology. Column experiments have been conducted using 0.1, 0.25, and 0.5 M Na 2 CO 3 /NaHCO 3 solutions for leaching uranium from soils located adjacent to an incinerator at the Fernald Environmental Management Project (FEMP) site. Results from column experiments and geochemical modeling are used to quantitatively evaluate the effectiveness of heap leaching. Leach efficiencies of up to 72 wt.% of total uranium in CaO-agglomerated soil result from dissolution of uranium (U(VI)-dominated) minerals, formation of the soluble complex UO 2 (CO 3 ) 3 4- , and uranium desorption from clay minerals, ferric hydroxides, and humic acids. Parameters that control the extent of uranium extraction include pH, Eh, temperature, carbonate concentration, lixiviant-flow rate, pore-solution chemistry, solid phases, and soil texture

  15. Development of models to follow vapour-aerosol reactions and iodine chemistry, technical progress report, 1 January - 31 August 1991

    International Nuclear Information System (INIS)

    Deane, A.M.; Henshaw, J.; Sims, H.E.; Ellicott, P.; Morton, D.A.V.; Newland, M.S.; Roberts, G.J.; Smith, P.N.

    1991-12-01

    Iodine chemistry and vapour-aerosol interactions have been identified as key uncertainties in modelling severe accidents in nuclear plant. The objectives of this work programme are to develop a better understanding of such behaviour and to incorporate the findings into a model. This report describes work conducted during the first eight months of the contract. (author)

  16. A regression model using sediment chemistry for the evaluation of marine environmental impacts associated with salmon aquaculture cage wastes

    International Nuclear Information System (INIS)

    Chou, C.L.; Haya, K.; Paon, L.A.; Moffatt, J.D.

    2004-01-01

    This study was undertaken to develop an approach for modelling changes of sediment chemistry related to the accumulation of aquaculture waste. Metal composition of sediment Al, Cu, Fe, Li, Mn, and Zn; organic carbon and 2 =0.945 compared to R 2 =0.653 for the regression model using unadjusted EMP for assessing the environmental conditions

  17. Building an Understanding of How Model-Based Inquiry Is Implemented in the High School Chemistry Classroom

    Science.gov (United States)

    Dass, Katarina; Head, Michelle L.; Rushton, Gregory T.

    2015-01-01

    Modeling as a scientific practice in K-12 classrooms has received a wealth of attention in the U.S. and abroad due to the advent of revised national science education standards. The study described herein investigated how a group of high school chemistry teachers developed their understanding of the nature and function of models in the precollege…

  18. Associating Animations with Concrete Models to Enhance Students' Comprehension of Different Visual Representations in Organic Chemistry

    Science.gov (United States)

    Al-Balushi, Sulaiman M.; Al-Hajri, Sheikha H.

    2014-01-01

    The purpose of the current study is to explore the impact of associating animations with concrete models on eleventh-grade students' comprehension of different visual representations in organic chemistry. The study used a post-test control group quasi-experimental design. The experimental group (N = 28) used concrete models, submicroscopic…

  19. A nonequilibrium model for reactive contaminant transport through fractured porous media: Model development and semianalytical solution

    Science.gov (United States)

    Joshi, Nitin; Ojha, C. S. P.; Sharma, P. K.

    2012-10-01

    In this study a conceptual model that accounts for the effects of nonequilibrium contaminant transport in a fractured porous media is developed. Present model accounts for both physical and sorption nonequilibrium. Analytical solution was developed using the Laplace transform technique, which was then numerically inverted to obtain solute concentration in the fracture matrix system. The semianalytical solution developed here can incorporate both semi-infinite and finite fracture matrix extent. In addition, the model can account for flexible boundary conditions and nonzero initial condition in the fracture matrix system. The present semianalytical solution was validated against the existing analytical solutions for the fracture matrix system. In order to differentiate between various sorption/transport mechanism different cases of sorption and mass transfer were analyzed by comparing the breakthrough curves and temporal moments. It was found that significant differences in the signature of sorption and mass transfer exists. Applicability of the developed model was evaluated by simulating the published experimental data of Calcium and Strontium transport in a single fracture. The present model simulated the experimental data reasonably well in comparison to the model based on equilibrium sorption assumption in fracture matrix system, and multi rate mass transfer model.

  20. Learning from Multiple Classifier Systems: Perspectives for Improving Decision Making of QSAR Models in Medicinal Chemistry.

    Science.gov (United States)

    Pham-The, Hai; Nam, Nguyen-Hai; Nga, Doan-Viet; Hai, Dang Thanh; Dieguez-Santana, Karel; Marrero-Poncee, Yovani; Castillo-Garit, Juan A; Casanola-Martin, Gerardo M; Le-Thi-Thu, Huong

    2018-02-09

    Quantitative Structure - Activity Relationship (QSAR) modeling has been widely used in medicinal chemistry and computational toxicology for many years. Today, as the amount of chemicals is increasing dramatically, QSAR methods have become pivotal for the purpose of handling the data, identifying a decision, and gathering useful information from data processing. The advances in this field have paved a way for numerous alternative approaches that require deep mathematics in order to enhance the learning capability of QSAR models. One of these directions is the use of Multiple Classifier Systems (MCSs) that potentially provide a means to exploit the advantages of manifold learning through decomposition frameworks, while improving generalization and predictive performance. In this paper, we presented MCS as a next generation of QSAR modeling techniques and discuss the chance to mining the vast number of models already published in the literature. We systematically revisited the theoretical frameworks of MCS as well as current advances in MCS application for QSAR practice. Furthermore, we illustrated our idea by describing ensemble approaches on modeling histone deacetylase (HDACs) inhibitors. We expect that our analysis would contribute to a better understanding about MCS application and its future perspectives for improving the decision making of QSAR models. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

  1. Interactive effects of soil acidity and fluoride on soil solution aluminium chemistry and barley (Hordeum vulgare L.) root growth.

    Science.gov (United States)

    Manoharan, V; Loganathan, P; Tillman, R W; Parfitt, R L

    2007-02-01

    A greenhouse study was conducted to determine if concentrations of fluoride (F), which would be added to acid soils via P fertilisers, were detrimental to barley root growth. Increasing rates of F additions to soil significantly increased the soil solution concentrations of aluminium (Al) and F irrespective of the initial adjusted soil pH, which ranged from 4.25 to 5.48. High rates of F addition severely restricted root growth; the effect was more pronounced in the strongly acidic soil. Speciation calculations demonstrated that increasing rates of F additions substantially increased the concentrations of Al-F complexes in the soil. Stepwise regression analysis showed that it was the combination of the activities of AlF2(1+) and AlF(2+) complexes that primarily controlled barley root growth. The results suggested that continuous input of F to soils, and increased soil acidification, may become an F risk issue in the future.

  2. A potential model for sodium chloride solutions based on the TIP4P/2005 water model

    Science.gov (United States)

    Benavides, A. L.; Portillo, M. A.; Chamorro, V. C.; Espinosa, J. R.; Abascal, J. L. F.; Vega, C.

    2017-09-01

    Despite considerable efforts over more than two decades, our knowledge of the interactions in electrolyte solutions is not yet satisfactory. Not even one of the most simple and important aqueous solutions, NaCl(aq), escapes this assertion. A requisite for the development of a force field for any water solution is the availability of a good model for water. Despite the fact that TIP4P/2005 seems to fulfill the requirement, little work has been devoted to build a force field based on TIP4P/2005. In this work, we try to fill this gap for NaCl(aq). After unsuccessful attempts to produce accurate predictions for a wide range of properties using unity ionic charges, we decided to follow recent suggestions indicating that the charges should be scaled in the ionic solution. In this way, we have been able to develop a satisfactory non-polarizable force field for NaCl(aq). We evaluate a number of thermodynamic properties of the solution (equation of state, maximum in density, enthalpies of solution, activity coefficients, radial distribution functions, solubility, surface tension, diffusion coefficients, and viscosity). Overall the results for the solution are very good. An important achievement of our model is that it also accounts for the dynamical properties of the solution, a test for which the force fields so far proposed failed. The same is true for the solubility and for the maximum in density where the model describes the experimental results almost quantitatively. The price to pay is that the model is not so good at describing NaCl in the solid phase, although the results for several properties (density and melting temperature) are still acceptable. We conclude that the scaling of the charges improves the overall description of NaCl aqueous solutions when the polarization is not included.

  3. Chemistry in Microfluidic Channels

    Science.gov (United States)

    Chia, Matthew C.; Sweeney, Christina M.; Odom, Teri W.

    2011-01-01

    General chemistry introduces principles such as acid-base chemistry, mixing, and precipitation that are usually demonstrated in bulk solutions. In this laboratory experiment, we describe how chemical reactions can be performed in a microfluidic channel to show advanced concepts such as laminar fluid flow and controlled precipitation. Three sets of…

  4. Chemistry of americium

    Energy Technology Data Exchange (ETDEWEB)

    Schulz, W.W.

    1976-01-01

    Essential features of the descriptive chemistry of americium are reviewed. Chapter titles are: discovery, atomic and nuclear properties, collateral reading, production and uses, chemistry in aqueous solution, metal, alloys, and compounds, and, recovery, separation, purification. Author and subject indexes are included. (JCB)

  5. Genetic algorithms and genetic programming for multiscale modeling: Applications in materials science and chemistry and advances in scalability

    Science.gov (United States)

    Sastry, Kumara Narasimha

    2007-03-01

    building blocks in organic chemistry---indicate that MOGAs produce High-quality semiempirical methods that (1) are stable to small perturbations, (2) yield accurate configuration energies on untested and critical excited states, and (3) yield ab initio quality excited-state dynamics. The proposed method enables simulations of more complex systems to realistic, multi-picosecond timescales, well beyond previous attempts or expectation of human experts, and 2--3 orders-of-magnitude reduction in computational cost. While the two applications use simple evolutionary operators, in order to tackle more complex systems, their scalability and limitations have to be investigated. The second part of the thesis addresses some of the challenges involved with a successful design of genetic algorithms and genetic programming for multiscale modeling. The first issue addressed is the scalability of genetic programming, where facetwise models are built to assess the population size required by GP to ensure adequate supply of raw building blocks and also to ensure accurate decision-making between competing building blocks. This study also presents a design of competent genetic programming, where traditional fixed recombination operators are replaced by building and sampling probabilistic models of promising candidate programs. The proposed scalable GP, called extended compact GP (eCGP), combines the ideas from extended compact genetic algorithm (eCGA) and probabilistic incremental program evolution (PIPE) and adaptively identifies, propagates and exchanges important subsolutions of a search problem. Results show that eCGP scales cubically with problem size on both GP-easy and GP-hard problems. Finally, facetwise models are developed to explore limitations of scalability of MOGAs, where the scalability of multiobjective algorithms in reliably maintaining Pareto-optimal solutions is addressed. The results show that even when the building blocks are accurately identified, massive multimodality

  6. Molecular-level chemistry of model single-crystal oxide surfaces with model halogenated compounds

    Science.gov (United States)

    Adib, Kaveh

    Synchrotron-based X-ray photoelectron spectroscopy (XPS), temperature-programmed desorption (TPD) and low energy electron diffraction (LEED) have been used to investigate, at a molecular level, the chemistry of different terminations of single crystal iron-oxide surfaces with probe molecules (CCl4 and D2O). Comparisons of the reactivity of these surfaces towards CCl4, indicate that the presence of an uncapped surface Fe cation (strong Lewis acid site) and an adjacent oxygen site capped by that cation can effect the C-Cl bond cleavage in CCl4, resulting in dissociatively adsorbed Cl-adatoms and carbon-containing fragments. If in addition to these sites, an uncapped surface oxygen (Lewis base) site is also available, the carbon-containing moiety can then move that site, coordinate itself with that uncapped oxygen, and stabilize itself. At a later step, the carbon-containing fragment may form a strong covalent bond with the uncapped oxygen and may even abstract that surface oxygen. On the other hand, if an uncapped oxygen is not available to stabilize the carbon-containing fragment, the surface coordination will not occur and upon the subsequent thermal annealing of the surface the Cl-adatoms and the carbon-containing fragments will recombine and desorb as CCl4. Finally, the presence of surface deuteroxyls blocking the strong Lewis acid and base sites of the reactive surface, passivates this surface. Such a deuteroxylated surface will be unreactive towards CCl 4. Such a molecular level understanding of the surface chemistry of metal-oxides will have applications in the areas of selective catalysis, including environmental catalysis, and chemical sensor technology.

  7. Description and Evaluation of the Multiscale Online Nonhydrostatic AtmospheRe CHemistry Model (NMMB-MONARCH) Version 1.0: Gas-Phase Chemistry at Global Scale

    Science.gov (United States)

    Badia, Alba; Jorba, Oriol; Voulgarakis, Apostolos; Dabdub, Donald; Garcia-Pando, Carlos Perez; Hilboll, Andreas; Goncalves, Maria; Janjic, Zavisa

    2017-01-01

    This paper presents a comprehensive description and benchmark evaluation of the tropospheric gas-phase chemistry component of the Multiscale Online Nonhydrostatic AtmospheRe CHemistry model (NMMBMONARCH), formerly known as NMMB/BSC-CTM, that can be run on both regional and global domains. Here, we provide an extensive evaluation of a global annual cycle simulation using a variety of background surface stations (EMEP, WDCGG and CASTNET), ozonesondes (WOUDC, CMD and SHADOZ), aircraft data (MOZAIC and several campaigns), and satellite observations (SCIAMACHY and MOPITT).We also include an extensive discussion of our results in comparison to other state-of-the-art models. We note that in this study, we omitted aerosol processes and some natural emissions (lightning and volcano emissions). The model shows a realistic oxidative capacity across the globe. The seasonal cycle for CO is fairly well represented at different locations (correlations around 0.3-0.7 in surface concentrations), although concentrations are underestimated in spring and winter in the Northern Hemisphere, and are overestimated throughout the year at 800 and 500 hPa in the Southern Hemisphere. Nitrogen species are well represented in almost all locations, particularly NO2 in Europe (root mean square error - RMSE - below 5 ppb). The modeled vertical distributions of NOx and HNO3 are in excellent agreement with the observed values and the spatial and seasonal trends of tropospheric NO2 columns correspond well to observations from SCIAMACHY, capturing the highly polluted areas and the biomass burning cycle throughout the year. Over Asia, the model underestimates NOx from March to August, probably due to an underestimation of NOx emissions in the region. Overall, the comparison of the modeled CO and NO2 with MOPITT and SCIAMACHY observations emphasizes the need for more accurate emission rates from anthropogenic and biomass burning sources (i.e., specification of temporal variability).

  8. GLOBAL STABILITY AND PERIODIC SOLUTION OF A VIRAL DYNAMIC MODEL

    Directory of Open Access Journals (Sweden)

    Erhan COŞKUN

    2009-02-01

    Full Text Available Abstract:In this paper, we consider the classical viral dynamic mathematical model. Global dynamics of the model is rigorously established. We prove that, if the basic reproduction number, the HIV infection is cleared from the T-cell population; if , the HIV infection persists. For an open set of parameter values, the chronic-infection equilibrium can be unstable and periodic solutions may exist. We establish parameter regions for which is globally stable. Keywords: Global stability, HIV infection; CD4+ T cells; Periodic solution Mathematics Subject Classifications (2000: 65L10, 34B05 BİR VİRAL DİNAMİK MODELİN GLOBAL KARARLILIĞI VE PERİYODİK ÇÖZÜMÜ Özet: Bu makalede klasik viral dinamik modeli ele aldık. Modelin global dinamikleri oluşturuldu. Eğer temel üretim sayısı olur ise HIV enfeksiyonu T hücre nüfusundan çıkartılır, eğer olursa HIV enfeksiyonu çıkartılamaz. Parametre değerlerinin açık bir kümesi için kronik enfeksiyon dengesi kararsızdır ve periyodik çözüm oluşabilir. ın global kararlı olduğu parametre bölgeleri oluşturuldu. Anahtar Kelimeler: Global Kararlılık, HIV enfeksiyon, CD4+ T hücreler, Periyodik çözüm

  9. Uranium (VI) chemistry at the interface solution/minerals (quartz and aluminium hydroxide): experiments and spectroscopic investigations of the uranyl surface species

    International Nuclear Information System (INIS)

    Froideval, A.

    2004-09-01

    This study deals with the understanding of the uranyl chemistry at the 0.1 M NaNO 3 solution/mineral (quartz and aluminium hydroxide) interface. The aims are:(i) to identify and to characterize the different uranyl surface species (mononuclear, polynuclear complexes and/or precipitates...), i.e. the coordination environments of sorbed/precipitated uranyl ions, by using X-ray photoelectron spectroscopy (XPS), extended X-ray absorption fine structure (EXAFS) and time-resolved laser-induced fluorescence spectroscopy (TRLFS), and;(ii) to investigate the influence of pH, initial uranyl aqueous concentration and hydroxyl ligand concentration on the uranyl surface speciation. Our study on the speciation of uranyl ions at the quartz surface (i) confirms the formation of uranyl polynuclear/oligomers on quartz from moderate (1 μmol/m 2 ) to high (26 μmol/m 2 ) uranyl surface concentrations and (ii) show that theses polynuclear species coexist with uranyl mononuclear surface species over a pH range ≅ 5-8.5 and a wide range of initial uranyl concentration o f the solutions (10-100 μM). The uranyl concentration of these surface species depends on pH and on the initial uranyl aqueous concentration. Hydrate (surface-) precipitates and/or adsorbed polynuclear species and monomeric uranyl surface complexes are formed on aluminium hydroxide. Uranyl mononuclear complexes are predominant at acidic pH, as well as uranyl in solution or on the surface. Besides mononuclear species, precipitates and/or adsorbed polynuclear species are predominantly formed at neutral pH values on aluminium hydroxide. A main contribution of our investigations is that precipitation and/or adsorption of polynuclear species seem to occur at low uranyl surface concentrations (0.01-0.4 μmol/m 2 ). The uranyl surface speciation is mainly dependent on the pH and the aluminol ligand concentration. (author)

  10. a Procedural Solution to Model Roman Masonry Structures

    Science.gov (United States)

    Cappellini, V.; Saleri, R.; Stefani, C.; Nony, N.; De Luca, L.

    2013-07-01

    The paper will describe a new approach based on the development of a procedural modelling methodology for archaeological data representation. This is a custom-designed solution based on the recognition of the rules belonging to the construction methods used in roman times. We have conceived a tool for 3D reconstruction of masonry structures starting from photogrammetric surveying. Our protocol considers different steps. Firstly we have focused on the classification of opus based on the basic interconnections that can lead to a descriptive system used for their unequivocal identification and design. Secondly, we have chosen an automatic, accurate, flexible and open-source photogrammetric pipeline named Pastis Apero Micmac - PAM, developed by IGN (Paris). We have employed it to generate ortho-images from non-oriented images, using a user-friendly interface implemented by CNRS Marseille (France). Thirdly, the masonry elements are created in parametric and interactive way, and finally they are adapted to the photogrammetric data. The presented application, currently under construction, is developed with an open source programming language called Processing, useful for visual, animated or static, 2D or 3D, interactive creations. Using this computer language, a Java environment has been developed. Therefore, even if the procedural modelling reveals an accuracy level inferior to the one obtained by manual modelling (brick by brick), this method can be useful when taking into account the static evaluation on buildings (requiring quantitative aspects) and metric measures for restoration purposes.

  11. A PROCEDURAL SOLUTION TO MODEL ROMAN MASONRY STRUCTURES

    Directory of Open Access Journals (Sweden)

    V. Cappellini

    2013-07-01

    Full Text Available The paper will describe a new approach based on the development of a procedural modelling methodology for archaeological data representation. This is a custom-designed solution based on the recognition of the rules belonging to the construction methods used in roman times. We have conceived a tool for 3D reconstruction of masonry structures starting from photogrammetric surveying. Our protocol considers different steps. Firstly we have focused on the classification of opus based on the basic interconnections that can lead to a descriptive system used for their unequivocal identification and design. Secondly, we have chosen an automatic, accurate, flexible and open-source photogrammetric pipeline named Pastis Apero Micmac – PAM, developed by IGN (Paris. We have employed it to generate ortho-images from non-oriented images, using a user-friendly interface implemented by CNRS Marseille (France. Thirdly, the masonry elements are created in parametric and interactive way, and finally they are adapted to the photogrammetric data. The presented application, currently under construction, is developed with an open source programming language called Processing, useful for visual, animated or static, 2D or 3D, interactive creations. Using this computer language, a Java environment has been developed. Therefore, even if the procedural modelling reveals an accuracy level inferior to the one obtained by manual modelling (brick by brick, this method can be useful when taking into account the static evaluation on buildings (requiring quantitative aspects and metric measures for restoration purposes.

  12. Cnoidal waves as solutions of the nonlinear liquid drop model

    International Nuclear Information System (INIS)

    Ludu, Andrei; Sandulescu, Aureliu; Greiner Walter

    1997-01-01

    By introducing in the hydrodynamic model, i.e. in the hydrodynamic equation and the corresponding boundary conditions, the higher order terms in the deviation of the shape, we obtain in the second order the Korteweg de Vries equations (KdV). The same equation is obtained by introducing in the liquid drop model (LDM), i.e. in the kinetic, surface and Coulomb terms, the higher terms in the second order. The KdV equation has the cnoidal waves as steady-state solutions. These waves could describe the small anharmonic vibrations of spherical nuclei up to the solitary waves. The solitons could describe the preformation of clusters on the nuclear surface. We apply this nonlinear liquid drop model to the alpha formation in heavy nuclei. We find an additional minimum in the total energy of such systems, corresponding to the solitons as clusters on the nuclear surface. By introducing the shell effects we choose this minimum to be degenerated with the ground state. The spectroscopic factor is given by ratio of the square amplitudes in the two minima. (authors)

  13. Nonperturbative Time Dependent Solution of a Simple Ionization Model

    Science.gov (United States)

    Costin, Ovidiu; Costin, Rodica D.; Lebowitz, Joel L.

    2018-02-01

    We present a non-perturbative solution of the Schrödinger equation {iψ_t(t,x)=-ψ_{xx}(t,x)-2(1 +α sinω t) δ(x)ψ(t,x)} , written in units in which \\hbar=2m=1, describing the ionization of a model atom by a parametric oscillating potential. This model has been studied extensively by many authors, including us. It has surprisingly many features in common with those observed in the ionization of real atoms and emission by solids, subjected to microwave or laser radiation. Here we use new mathematical methods to go beyond previous investigations and to provide a complete and rigorous analysis of this system. We obtain the Borel-resummed transseries (multi-instanton expansion) valid for all values of α, ω, t for the wave function, ionization probability, and energy distribution of the emitted electrons, the latter not studied previously for this model. We show that for large t and small α the energy distribution has sharp peaks at energies which are multiples of ω, corresponding to photon capture. We obtain small α expansions that converge for all t, unlike those of standard perturbation theory. We expect that our analysis will serve as a basis for treating more realistic systems revealing a form of universality in different emission processes.

  14. Numerical solution of High-kappa model of superconductivity

    Energy Technology Data Exchange (ETDEWEB)

    Karamikhova, R. [Univ. of Texas, Arlington, TX (United States)

    1996-12-31

    We present formulation and finite element approximations of High-kappa model of superconductivity which is valid in the high {kappa}, high magnetic field setting and accounts for applied magnetic field and current. Major part of this work deals with steady-state and dynamic computational experiments which illustrate our theoretical results numerically. In our experiments we use Galerkin discretization in space along with Backward-Euler and Crank-Nicolson schemes in time. We show that for moderate values of {kappa}, steady states of the model system, computed using the High-kappa model, are virtually identical with results computed using the full Ginzburg-Landau (G-L) equations. We illustrate numerically optimal rates of convergence in space and time for the L{sup 2} and H{sup 1} norms of the error in the High-kappa solution. Finally, our numerical approximations demonstrate some well-known experimentally observed properties of high-temperature superconductors, such as appearance of vortices, effects of increasing the applied magnetic field and the sample size, and the effect of applied constant current.

  15. Simulations of physics and chemistry of polar stratospheric clouds with a general circulation model

    Energy Technology Data Exchange (ETDEWEB)

    Buchholz, J.

    2005-04-20

    A polar stratospheric cloud submodel has been developed and incorporated in a general circulation model including atmospheric chemistry (ECHAM5/MESSy). The formation and sedimentation of polar stratospheric cloud (PSC) particles can thus be simulated as well as heterogeneous chemical reactions that take place on the PSC particles. For solid PSC particle sedimentation, the need for a tailor-made algorithm has been elucidated. A sedimentation scheme based on first order approximations of vertical mixing ratio profiles has been developed. It produces relatively little numerical diffusion and can deal well with divergent or convergent sedimentation velocity fields. For the determination of solid PSC particle sizes, an efficient algorithm has been adapted. It assumes a monodisperse radii distribution and thermodynamic equilibrium between the gas phase and the solid particle phase. This scheme, though relatively simple, is shown to produce particle number densities and radii within the observed range. The combined effects of the representations of sedimentation and solid PSC particles on vertical H{sub 2}O and HNO{sub 3} redistribution are investigated in a series of tests. The formation of solid PSC particles, especially of those consisting of nitric acid trihydrate, has been discussed extensively in recent years. Three particle formation schemes in accordance with the most widely used approaches have been identified and implemented. For the evaluation of PSC occurrence a new data set with unprecedented spatial and temporal coverage was available. A quantitative method for the comparison of simulation results and observations is developed and applied. It reveals that the relative PSC sighting frequency can be reproduced well with the PSC submodel whereas the detailed modelling of PSC events is beyond the scope of coarse global scale models. In addition to the development and evaluation of new PSC submodel components, parts of existing simulation programs have been

  16. Experimental determination of contaminant metal mobility as a function of temperature, time and solution chemistry. 1997 annual progress report

    International Nuclear Information System (INIS)

    Bruton, C.; Carroll, S.; O'Day, P.; Sahai, N.

    1997-01-01

    'Strontium is significantly more mobile than other hazardous radioactive metals. Its partitioning between aqueous and solid phases is controlled by reactions that occur at the interface between natural waters and minerals. At a groundwater site in Hanford (200-BP-5), the aerial extent of the 90 Sr plume is 100 times larger than the aerial extent of the 137 Cs and the 239 Pu plumes. Similarly, contaminated, perched watertables at INEL have much higher aqueous concentrations of 90 Sr than 137 Cs, presumably because Cs is preferentially sorbed to solids (Duncan 1995). Under high physical flow conditions, such as those in the highly fractured rock at Hanford and INEL, 90 Sr present in plumes may spread off-site and cause contamination of aquifers or other water sources. Geochemical factors that may contribute to the overall mobility of Sr in natural waters are the solubilities of phases such as strontianite (SrCO 3 ) and formation of strong complexes with sulfate and nitrate. Although 90 Sr is mobilized in natural waters in these examples, significant concentrations may also be present in solid phases. Sorption experiments using a wide variety of substrates at room temperature have shown that Sr is removed from solution under certain conditions. Additionally, strontianite (SrCO 3 ) may precipitate at low Sr concentrations in the pH range of waters in contact with basaltic rocks, which varies between pH 8 and 10. Waters contain variable amounts of carbonate owing to atmospheric interactions; the partial pressure of CO 2 is about 10 x 3.5 atm in air and commonly as high as 10 x 2.5 atm in soils. The objective of this work is to determine the fundamental data needed to predict the behavior of strontium at temperature and time scales appropriate to thermal remediation. The authors approach combines macroscopic sorption/precipitation and desorption/dissolution kinetic experiments, which track changes in solution composition, with direct molecular characterization of

  17. Stress corrosion cracking studies on ferritic low alloy pressure vessel steel - water chemistry and modelling aspects

    International Nuclear Information System (INIS)

    Tipping, P.; Ineichen, U.; Cripps, R.

    1994-01-01

    The susceptibility of low alloy ferritic pressure vessel steels (A533-B type) to stress corrosion cracking (SCC) degradation has been examined using various BWR type coolant chemistries. Fatigue pre-cracked wedge-loaded double cantilever beams and also constantly loaded 25 mm thick compact tension specimens have shown classical SCC attack. The influence of parameters such as dissolved oxygen content, water impurity level and conductivity, material chemical composition (sulphur content) and stress intensity level are discussed. The relevance of SCC as a life-limiting degradation mechanism for low alloy ferritic nuclear power plant PV steel is examined. Some parameters, thought to be relevant for modelling SCC processes in low alloy steels in simulated BWR-type coolant, are discussed. 8 refs., 1 fig., 4 tabs

  18. Modelling of plume chemistry of high flying aircraft with H2 combustion engines

    International Nuclear Information System (INIS)

    Weibring, G.; Zellner, R.

    1993-01-01

    Emissions from hydrogen fueled aircraft engines include large concentrations of radicals such as NO, OH, O and H. We describe the result of modelling studies in which the evolution of the radical chemistry in an expanding and cooling plume for three different mixing velocities is evaluated. The simulations were made for hydrogen combustion engines at an altitude of 26 km. For the fastest mixing conditions, the radical concentrations decrease only because of dilution with the ambient air, since the time for chemical reaction is too short. With lower mixing velocities, however, larger chemical conversions were determined. For the slowest mixing conditions the unburned hydrogen is converted into water. As a consequence the radicals O and OH increase considerably around 1400 K. The only exception being NO, for which no chemical change during the expansion is found. The concentrations of the reservoir molecules like H 2 O 2 , N 2 O 5 or HNO 3 have been calculated to remain relatively small. (orig.)

  19. Partial Overhaul and Initial Parallel Optimization of KINETICS, a Coupled Dynamics and Chemistry Atmosphere Model

    Science.gov (United States)

    Nguyen, Howard; Willacy, Karen; Allen, Mark

    2012-01-01

    KINETICS is a coupled dynamics and chemistry atmosphere model that is data intensive and computationally demanding. The potential performance gain from using a supercomputer motivates the adaptation from a serial version to a parallelized one. Although the initial parallelization had been done, bottlenecks caused by an abundance of communication calls between processors led to an unfavorable drop in performance. Before starting on the parallel optimization process, a partial overhaul was required because a large emphasis was placed on streamlining the code for user convenience and revising the program to accommodate the new supercomputers at Caltech and JPL. After the first round of optimizations, the partial runtime was reduced by a factor of 23; however, performance gains are dependent on the size of the data, the number of processors requested, and the computer used.

  20. Physical Property Modeling of Concentrated Cesium Eluate Solutions, Part I - Derivation of Models

    Energy Technology Data Exchange (ETDEWEB)

    Choi, A.S.; Pierce, R. A.; Edwards, T. B.; Calloway, T. B.

    2005-09-15

    Major analytes projected to be present in the Hanford Waste Treatment Plant cesium ion-exchange eluate solutions were identified from the available analytical data collected during radioactive bench-scale runs, and a test matrix of cesium eluate solutions was designed within the bounding concentrations of those analytes. A computer model simulating the semi-batch evaporation of cesium eluate solutions was run in conjunction with a multi-electrolyte aqueous system database to calculate the physical properties of each test matrix solution concentrated to the target endpoints of 80% and 100% saturation. The calculated physical properties were analyzed statistically and fitted into mathematical expressions for the bulk solubility, density, viscosity, heat capacity and volume reduction factor as a function of temperature and concentration of each major analyte in the eluate feed. The R{sup 2} of the resulting physical property models ranged from 0.89 to 0.99.